Compound Detail
CHEMBL4802046
MSC-0516 Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL4802046 |
| Name | MSC-0516 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMSNEMMBFRAGPO-UHFFFAOYSA-N |
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
3.60
ALogP
7
HBA
2
HBD
121.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 6.23
IC50 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monocarboxylate transporter 4 CHEMBL2073663 | IC50 | 6.3 | 6.3 | 506.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.23 | 6.225 | 588.8 | 2 |
| Unchecked CHEMBL612545 | Ki | 6.14 | 6.135 | 724.4 | 2 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 5.84 | 5.83 | 1445.4 | 2 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.02 | 5.02 | 9549.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Monocarboxylate transporter 4 | IC50 | = | 506.0 | nM | 6.3 | Lactate efflux inhibition assay (MDA-MB-231) | - |
| Delta-type opioid receptor | Ki | = | 588.84 | nM | 6.23 | GPCRScan assay: inhibition of DOR | - |
| Delta-type opioid receptor | Ki | = | 597.96 | nM | 6.22 | GPCRScan assay: inhibition of DOR | - |
| Unchecked | Ki | = | 724.44 | nM | 6.14 | GPCRScan assay: inhibition of GABA/PBR | - |
| Unchecked | Ki | = | 733.68 | nM | 6.13 | GPCRScan assay: inhibition of GABA/PBR | - |
| 5-hydroxytryptamine receptor 6 | Ki | = | 1445.44 | nM | 5.84 | GPCRScan assay: inhibition of 5-HT6 | - |
| 5-hydroxytryptamine receptor 6 | Ki | = | 1523.62 | nM | 5.82 | GPCRScan assay: inhibition of 5-HT6 | - |
| Sodium-dependent dopamine transporter | Ki | = | 9585.29 | nM | 5.02 | GPCRScan assay: inhibition of DAT | - |
| Sodium-dependent dopamine transporter | Ki | = | 9549.93 | nM | 5.02 | GPCRScan assay: inhibition of DAT | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5724558 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL5674860 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL5303304 | U2OS | 9 |
| - | 10.6019/CHEMBL5608141 | Colon cancer organoid | 6 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 5 |
| - | 10.1158/2159-8290.CD-23-0050 | Colon cancer organoid | 5 |
| - | 10.6019/CHEMBL4800726 | Unchecked | 3 |
| - | 10.6019/CHEMBL4800726 | 5-hydroxytryptamine receptor 6 | 3 |
| - | 10.6019/CHEMBL4800726 | Delta-type opioid receptor | 3 |
| - | 10.6019/CHEMBL4800726 | Sodium-dependent dopamine transporter | 3 |
| - | 10.6019/CHEMBL4800726 | GABA-A receptor; anion channel | 2 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 2 |
| - | 10.6019/CHEMBL4800726 | Muscarinic acetylcholine receptor M2 | 1 |
| - | 10.6019/CHEMBL4800726 | D(1A) dopamine receptor | 1 |
| - | 10.6019/CHEMBL4800726 | Alpha-1D adrenergic receptor | 1 |
| - | 10.6019/CHEMBL4800726 | Alpha-1A adrenergic receptor | 1 |
| - | 10.6019/CHEMBL4800726 | 5-hydroxytryptamine receptor 2B | 1 |
| - | 10.6019/CHEMBL4800726 | 5-hydroxytryptamine receptor 2A | 1 |
| - | 10.6019/CHEMBL4800726 | 5-hydroxytryptamine receptor 1D | 1 |
| - | 10.6019/CHEMBL4800726 | 5-hydroxytryptamine receptor 1B | 1 |
Data from ChEMBL 36 via Core Engine