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MSC-0516
ID: ALA4802046
Max Phase: Preclinical
Molecular Formula: C26H22N4O5S
Molecular Weight: 502.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)O)ncc1C#Cc1ccccc1NS(=O)(=O)c1cccc2c(N(C)C)ccnc12
Standard InChI: InChI=1S/C26H22N4O5S/c1-30(2)22-13-14-27-25-19(22)8-6-10-24(25)36(33,34)29-20-9-5-4-7-17(20)11-12-18-16-28-21(26(31)32)15-23(18)35-3/h4-10,13-16,29H,1-3H3,(H,31,32)
Standard InChI Key: MMSNEMMBFRAGPO-UHFFFAOYSA-N
Associated Targets(Human)
Monocarboxylate transporter 4 196 Activities
Monocarboxylate transporter 1 146 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Monocarboxylate transporter 2/3 2 Activities
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Monocarboxylate transporter 1/4 2 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HEK-293T 167025 Activities
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U2OS 164939 Activities
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Fibroblast 163371 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 1d (5-HT1d) receptor 2897 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 |
|---|
Muscarinic acetylcholine receptor M2 10671 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 |
|---|
Serotonin 2b (5-HT2b) receptor 10323 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Alpha-1a adrenergic receptor 8359 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Alpha-1d adrenergic receptor 4171 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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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Beta-2 adrenergic receptor 11824 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dopamine D1 receptor 9720 Activities
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|---|
Dopamine D3 receptor 14368 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dopamine D5 receptor 1597 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 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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|---|
Norepinephrine transporter 10102 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 2c (5-HT2c) receptor 11471 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 |
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Serotonin 5a (5-HT5a) receptor 1433 Activities
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Serotonin 7 (5-HT7) receptor 5576 Activities
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|---|
Alpha-2a adrenergic receptor 9450 Activities
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Alpha-2b adrenergic receptor 4412 Activities
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Alpha-2c adrenergic receptor 4876 Activities
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Beta-3 adrenergic receptor 5850 Activities
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Dopamine D2 receptor 23596 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Dopamine D4 receptor 7907 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Kappa opioid receptor 16155 Activities
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Mu opioid receptor 19785 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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Serotonin 6 (5-HT6) receptor 9749 Activities
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Dopamine transporter 10535 Activities
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Delta opioid receptor 15096 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: No | 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: 502.55 | Molecular Weight (Monoisotopic): 502.1311 | AlogP: 3.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 121.72 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 0.95 | CX Basic pKa: 4.59 | CX LogP: 2.36 | CX LogD: -0.36 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.38 | Np Likeness Score: -1.00 |
References
| 1. SGC Frankfurt. (2021) Data for DCP probe MSC-4381, [10.6019/CHEMBL4800726] |
| 2. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
| 3. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
Source
Source(2):