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TP-040
ID: ALA4778870
Max Phase: Preclinical
Molecular Formula: C15H22N6
Molecular Weight: 286.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1CCN(c2ccnc(NCc3cn(C)cn3)n2)CC1
Standard InChI: InChI=1S/C15H22N6/c1-12-4-7-21(8-5-12)14-3-6-16-15(19-14)17-9-13-10-20(2)11-18-13/h3,6,10-12H,4-5,7-9H2,1-2H3,(H,16,17,19)
Standard InChI Key: PWKAYICUBVNJAZ-UHFFFAOYSA-N
Associated Targets(Human)
Bifunctional protein NCOAT 460 Activities
Beta-hexosaminidase subunit beta 131 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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U2OS 164939 Activities
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|---|
Fibroblast 163371 Activities
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|---|
HEK-293T 167025 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serotonin 1e (5-HT1e) receptor 696 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serotonin 3a (5-HT3a) receptor 3366 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serotonin 5a (5-HT5a) receptor 1433 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serotonin 6 (5-HT6) receptor 9749 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serotonin 7 (5-HT7) receptor 5576 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Alpha-2a adrenergic receptor 9450 Activities
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|---|
Beta-3 adrenergic receptor 5850 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dopamine D2 receptor 23596 Activities
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|---|
Dopamine D4 receptor 7907 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dopamine transporter 10535 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Delta opioid receptor 15096 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Kappa opioid receptor 16155 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mu opioid receptor 19785 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serotonin transporter 12625 Activities
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|---|
Sigma opioid receptor 6358 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serotonin 2a (5-HT2a) receptor 14758 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Alpha-1a adrenergic receptor 8359 Activities
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|---|
Alpha-1b adrenergic receptor 2912 Activities
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Alpha-1d adrenergic receptor 4171 Activities
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Beta-1 adrenergic receptor 6630 Activities
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Beta-2 adrenergic receptor 11824 Activities
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|---|
Dopamine D1 receptor 9720 Activities
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|---|
Dopamine D3 receptor 14368 Activities
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|---|
Dopamine D5 receptor 1597 Activities
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|---|
Histamine H1 receptor 7573 Activities
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|---|
Histamine H2 receptor 5428 Activities
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|---|
Histamine H3 receptor 10389 Activities
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|---|
Histamine H4 receptor 3997 Activities
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|---|
Muscarinic acetylcholine receptor M1 12690 Activities
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Muscarinic acetylcholine receptor M2 10671 Activities
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Muscarinic acetylcholine receptor M3 7750 Activities
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Muscarinic acetylcholine receptor M4 6041 Activities
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Muscarinic acetylcholine receptor M5 4677 Activities
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Serotonin 1a (5-HT1a) receptor 14969 Activities
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|---|
Sigma intracellular receptor 2 973 Activities
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|---|
Serotonin 1b (5-HT1b) receptor 2801 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serotonin 2c (5-HT2c) receptor 11471 Activities
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|---|
Alpha-2b adrenergic receptor 4412 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Alpha-2c adrenergic receptor 4876 Activities
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|---|
Serotonin 2b (5-HT2b) receptor 10323 Activities
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|---|
Norepinephrine transporter 10102 Activities
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Serotonin 1d (5-HT1d) receptor 2897 Activities
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Casein kinase I delta 4546 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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MAP kinase ERK2 25055 Activities
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|---|
Serine/threonine-protein kinase Aurora-A 10240 Activities
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|---|
Tyrosine-protein kinase ABL 18331 Activities
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|---|
Fibroblast growth factor receptor 3 7811 Activities
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|---|
Peregrin 2217 Activities
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|---|
Transcription intermediary factor 1-alpha 2087 Activities
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Bromodomain-containing protein 4 13122 Activities
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Associated Targets(non-human)
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: 286.38 | Molecular Weight (Monoisotopic): 286.1906 | AlogP: 2.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.87 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.08 | CX LogP: 1.95 | CX LogD: 1.76 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.93 | Np Likeness Score: -1.53 |
References
| 1. Tawada M,Fushimi M,Masuda K,Sun H,Uchiyama N,Kosugi Y,Lane W,Tjhen R,Endo S,Koike T. (2021) Discovery of a Novel and Brain-Penetrant O-GlcNAcase Inhibitor via Virtual Screening, Structure-Based Analysis, and Rational Lead Optimization., 64 (2.0): [PMID:33404239] [10.1021/acs.jmedchem.0c01712] |
| 2. SGC Frankfurt. (2021) Data for DCP probe TP-040, [10.6019/CHEMBL4800732] |
| 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):