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ID: ALA4084419
Max Phase: Preclinical
Molecular Formula: C16H22N4O2
Molecular Weight: 302.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNC(=O)c1cc2c(N3CCOC[C@@H]3C)ccnc2n1C
Standard InChI: InChI=1S/C16H22N4O2/c1-4-17-16(21)14-9-12-13(5-6-18-15(12)19(14)3)20-7-8-22-10-11(20)2/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,17,21)/t11-/m0/s1
Standard InChI Key: SYYSMZCCSNLTHZ-NSHDSACASA-N
Associated Targets(Human)
7,8-dihydro-8-oxoguanine triphosphatase 280 Activities
HEK-293T 167025 Activities
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U2OS 164939 Activities
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Fibroblast 163371 Activities
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Beta-1 adrenergic receptor 6630 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 |
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Dopamine transporter 10535 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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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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Alpha-1d adrenergic receptor 4171 Activities
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Alpha-2a adrenergic receptor 9450 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Serotonin 1a (5-HT1a) receptor 14969 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Serotonin 2a (5-HT2a) receptor 14758 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serotonin 2b (5-HT2b) receptor 10323 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serotonin 6 (5-HT6) receptor 9749 Activities
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Serotonin 7 (5-HT7) receptor 5576 Activities
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Dopamine D2 receptor 23596 Activities
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|---|
Dopamine D3 receptor 14368 Activities
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Serotonin 1d (5-HT1d) receptor 2897 Activities
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Serotonin 1e (5-HT1e) receptor 696 Activities
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Serotonin 2c (5-HT2c) receptor 11471 Activities
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Serotonin 3a (5-HT3a) receptor 3366 Activities
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Serotonin 5a (5-HT5a) receptor 1433 Activities
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Beta-2 adrenergic receptor 11824 Activities
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Dopamine D1 receptor 9720 Activities
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Delta opioid receptor 15096 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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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 transporter 12625 Activities
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Sigma opioid receptor 6358 Activities
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Sigma intracellular receptor 2 973 Activities
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Dopamine D5 receptor 1597 Activities
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Histamine H4 receptor 3997 Activities
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Kappa opioid receptor 16155 Activities
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Mu opioid receptor 19785 Activities
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Norepinephrine transporter 10102 Activities
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Alpha-2c adrenergic receptor 4876 Activities
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Dopamine D4 receptor 7907 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Bromodomain-containing protein 4 13122 Activities
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Peregrin 2217 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Casein kinase I delta 4546 Activities
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Fibroblast growth factor receptor 3 7811 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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Transcription intermediary factor 1-alpha 2087 Activities
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GABA receptor alpha-1 subunit 399 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: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 302.38 | Molecular Weight (Monoisotopic): 302.1743 | AlogP: 1.55 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.50 | CX LogP: 1.10 | CX LogD: 1.06 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.93 | Np Likeness Score: -1.30 |
References
| 1. Rahm F, Viklund J, Trésaugues L, Ellermann M, Giese A, Ericsson U, Forsblom R, Ginman T, Günther J, Hallberg K, Lindström J, Persson LB, Silvander C, Talagas A, Díaz-Sáez L, Fedorov O, Huber KVM, Panagakou I, Siejka P, Gorjánácz M, Bauser M, Andersson M.. (2018) Creation of a Novel Class of Potent and Selective MutT Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design., 61 (6): [PMID:29485874] [10.1021/acs.jmedchem.7b01884] |
| 2. SGC Frankfurt. (2021) Data for DCP probe BAY-707, [10.6019/CHEMBL4507271] |
| 3. (2021) EUbOPEN Chemogenomics Library wave 1, [10.6019/CHEMBL4689842] |
| 4. EUbOPEN. (2022) EUbOPEN Chemogenomics Library wave 2 - DSF, [10.6019/CHEMBL5060014] |
| 5. EUbOPEN. (2023) Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210307] |
| 6. EUbOPEN. (2023) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
Source
Source(4):