Compound Detail
CHEMBL431879
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CC(=O)[O-].CCn1c(=O)/c(=C/C=C2\Sc3ccc4ccccc4c3N2C)s/c1=C\c1scc(C)[n+]1CC
Basic Information
| ChEMBL ID | CHEMBL431879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUFXMSYUOPHCNJ-PQFUYBQLSA-M |
| Parent Compound | CHEMBL1185765 |
| Active Moiety | CHEMBL1185765 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
492.7
MW (Da)
4.45
ALogP
6
HBA
0
HBD
29.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 2000.0 | nM | 5.7 | In vitro inhibition of growth of KB cells (cytotoxic assay). | 9438030 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9438030 | 10.1021/jm970590k | CX-1 | 1 |
| 9438030 | 10.1021/jm970590k | KB | 1 |
Data from ChEMBL 36 via Core Engine