Compound Detail
CHEMBL5027912
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Basic Information
| ChEMBL ID | CHEMBL5027912 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKTXMSSTNJXZII-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
363.5
MW (Da)
2.95
ALogP
6
HBA
0
HBD
45.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL1907607 | Ki | 5.74 | 5.74 | 1819.7 | 2 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.38 | 5.38 | 4132.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | Ki | = | 1822.22 | nM | 5.74 | GPCRScan assay: inhibition of GABAA | - |
| GABA-A receptor; anion channel | Ki | = | 1819.7 | nM | 5.74 | GPCRScan assay: inhibition of GABAA | - |
| Sodium-dependent dopamine transporter | Ki | = | 4132.38 | nM | 5.38 | GPCRScan assay: inhibition of DAT | - |
| Sodium-dependent dopamine transporter | Ki | = | 4168.69 | nM | 5.38 | 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/CHEMBL5608141 | Colon cancer organoid | 6 |
| - | 10.1158/2159-8290.CD-23-0050 | Colon cancer organoid | 5 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 5 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 4 |
| - | 10.6019/CHEMBL4800727 | GABA-A receptor; anion channel | 4 |
| - | 10.6019/CHEMBL4800727 | Sodium-dependent dopamine transporter | 3 |
| - | 10.6019/CHEMBL5303304 | U2OS | 3 |
| - | 10.6019/CHEMBL4800727 | 5-hydroxytryptamine receptor 6 | 1 |
| - | 10.6019/CHEMBL4800727 | 5-hydroxytryptamine receptor 5A | 1 |
| - | 10.6019/CHEMBL4800727 | Alpha-2A adrenergic receptor | 1 |
| - | 10.6019/CHEMBL4800727 | Alpha-2B adrenergic receptor | 1 |
| - | 10.6019/CHEMBL4800727 | Alpha-2C adrenergic receptor | 1 |
| - | 10.6019/CHEMBL4800727 | 5-hydroxytryptamine receptor 2C | 1 |
| - | 10.6019/CHEMBL4800727 | D(2) dopamine receptor | 1 |
| - | 10.6019/CHEMBL4800727 | D(4) dopamine receptor | 1 |
| - | 10.6019/CHEMBL4800727 | 5-hydroxytryptamine receptor 1E | 1 |
| - | 10.6019/CHEMBL4800727 | Kappa-type opioid receptor | 1 |
| - | 10.6019/CHEMBL4800727 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine