Compound Detail
CHEMBL5220763
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(S(=O)(=O)c2ccccc2)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL5220763 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUMXYRYBRHREOC-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
489.5
MW (Da)
3.34
ALogP
8
HBA
1
HBD
131.2
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Branched-chain-amino-acid aminotransferase, cytosolic CHEMBL4679 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Branched-chain-amino-acid aminotransferase, cytosolic | IC50 | = | 60.0 | nM | 7.22 | Inhibition of N-terminal his-tagged human recombinant BCAT1 expressed in Escheri... | 36261130 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36261130 | 10.1021/acs.jmedchem.2c00441 | ADMET | 2 |
| 36261130 | 10.1021/acs.jmedchem.2c00441 | Branched-chain-amino-acid aminotransferase, cytosolic | 1 |
| 36261130 | 10.1021/acs.jmedchem.2c00441 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine