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GSK789
ID: ALA4648362
Max Phase: Preclinical
Molecular Formula: C26H33N5O3
Molecular Weight: 463.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc2c(-c3ccco3)cnc(N[C@@H]3CCN(C)C[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
Standard InChI: InChI=1S/C26H33N5O3/c1-16-13-18-19(22-9-6-12-34-22)14-27-24(23(18)30-25(16)32)29-21-10-11-31(2)15-20(21)26(33)28-17-7-4-3-5-8-17/h6,9,12-14,17,20-21H,3-5,7-8,10-11,15H2,1-2H3,(H,27,29)(H,28,33)(H,30,32)/t20-,21-/m1/s1
Standard InChI Key: NDEORODKVUYMFQ-NHCUHLMSSA-N
Associated Targets(Human)
BRD2 Tchem Bromodomain-containing protein 2 (1296 Activities)
BRD3 Tchem Bromodomain-containing protein 3 (1086 Activities)
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TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)
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BAZ2A Tchem Bromodomain adjacent to zinc finger domain protein 2A (266 Activities)
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ATAD2B Tchem ATPase family AAA domain-containing protein 2B (90 Activities)
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Blood (2950 Activities)
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BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
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BRDT Tchem Bromodomain testis-specific protein (576 Activities)
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ATAD2 Tchem ATPase family AAA domain-containing protein 2 (598 Activities)
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TAF1 Tchem Transcription initiation factor TFIID subunit 1 (441 Activities)
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TAF1L Tchem Transcription initiation factor TFIID subunit 1-like (141 Activities)
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PBRM1 Tchem Protein polybromo-1 (712 Activities)
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MV4-11 (7307 Activities)
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HL-60 (67320 Activities)
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THP-1 (11052 Activities)
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CCL2 Tchem C-C motif chemokine 2 (131 Activities)
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TNF Tclin TNF-alpha (1897 Activities)
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IL6 Tclin Interleukin-6 (43 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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BRD1 Tchem Bromodomain-containing protein 1 (256 Activities)
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BRD7 Tchem Bromodomain-containing protein 7 (146 Activities)
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BRD8 Tbio Bromodomain-containing protein 8 (40 Activities)
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BRD9 Tchem Bromodomain-containing protein 9 (684 Activities)
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BRPF1 Tchem Peregrin (2217 Activities)
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BRPF3 Tchem Bromodomain and PHD finger-containing protein 3 (154 Activities)
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CECR2 Tchem Cat eye syndrome critical region protein 2 (340 Activities)
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CREBBP Tchem CREB-binding protein (1602 Activities)
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EP300 Tchem Histone acetyltransferase p300 (1259 Activities)
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BPTF Tchem Nucleosome-remodeling factor subunit BPTF (194 Activities)
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KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
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KAT2B Tchem Histone acetyltransferase PCAF (884 Activities)
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SMARCA2 Tchem Probable global transcription activator SNF2L2 (466 Activities)
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SMARCA4 Tchem Transcription activator BRG1 (263 Activities)
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TRIM33 Tchem E3 ubiquitin-protein ligase TRIM33 (162 Activities)
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BRWD1 Tbio Bromodomain and WD repeat-containing protein 1 (55 Activities)
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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)
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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)
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HTR5A Tchem Serotonin 5a (5-HT5a) receptor (1433 Activities)
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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)
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OPRD1 Tclin Delta opioid receptor (15096 Activities)
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HRH1 Tclin Histamine H1 receptor (7573 Activities)
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HRH2 Tclin Histamine H2 receptor (5428 Activities)
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HRH3 Tclin Histamine H3 receptor (10389 Activities)
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CHRM4 Tclin Muscarinic acetylcholine receptor M4 (6041 Activities)
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CHRM5 Tclin Muscarinic acetylcholine receptor M5 (4677 Activities)
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SLC6A4 Tclin Serotonin transporter (12625 Activities)
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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
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HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)
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HTR1D Tclin Serotonin 1d (5-HT1d) receptor (2897 Activities)
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HTR1E Tchem Serotonin 1e (5-HT1e) receptor (696 Activities)
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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)
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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)
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HTR6 Tchem Serotonin 6 (5-HT6) receptor (9749 Activities)
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HTR7 Tclin Serotonin 7 (5-HT7) receptor (5576 Activities)
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DRD1 Tclin Dopamine D1 receptor (9720 Activities)
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DRD2 Tclin Dopamine D2 receptor (23596 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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DRD3 Tclin Dopamine D3 receptor (14368 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ADRA1D Tclin Alpha-1d adrenergic receptor (4171 Activities)
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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)
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ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)
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ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)
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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)
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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)
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CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SIGMAR1 Tclin Sigma opioid receptor (6358 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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TMEM97 Tchem Sigma intracellular receptor 2 (973 Activities)
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DRD5 Tchem Dopamine D5 receptor (1597 Activities)
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SLC6A3 Tclin Dopamine transporter (10535 Activities)
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HRH4 Tchem Histamine H4 receptor (3997 Activities)
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OPRK1 Tclin Kappa opioid receptor (16155 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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OPRM1 Tclin Mu opioid receptor (19785 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)
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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ADRB3 Tclin Beta-3 adrenergic receptor (5850 Activities)
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DRD4 Tchem Dopamine D4 receptor (7907 Activities)
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HEK-293T (167025 Activities)
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U2OS (164939 Activities)
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Fibroblast (163371 Activities)
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CSNK1D Tchem Casein kinase I delta (4546 Activities)
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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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FGFR3 Tclin Fibroblast growth factor receptor 3 (7811 Activities)
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Associated Targets(non-human)
Gabrp GABA-A receptor; anion channel (5731 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: Yes | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 463.58 | Molecular Weight (Monoisotopic): 463.2583 | AlogP: 3.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 103.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.88 | CX Basic pKa: 8.42 | CX LogP: 2.40 | CX LogD: 1.34 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.53 | Np Likeness Score: -0.88 |
References
| 1. SGC Frankfurt. (2021) Data for DCP probe GSK789, [10.6019/CHEMBL4630905] |
| 2. Watson RJ,Bamborough P,Barnett H,Chung CW,Davis R,Gordon L,Grandi P,Petretich M,Phillipou A,Prinjha RK,Rioja I,Soden P,Werner T,Demont EH. (2020) GSK789: A Selective Inhibitor of the First Bromodomains (BD1) of the Bromo and Extra Terminal Domain (BET) Proteins., 63 (17): [PMID:32691589] [10.1021/acs.jmedchem.0c00614] |
| 3. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
| 4. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
Source
Source(3):