Compound Detail
CHEMBL287420
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CCN1CCS/C1=C\C=c1/s/c(=C\c2sc3c4ccccc4ccc3[n+]2CCO)n(CC)c1=O.[I-]
Basic Information
| ChEMBL ID | CHEMBL287420 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGLYZVFYRIMVNS-YUMROIODSA-M |
| Parent Compound | CHEMBL1183258 |
| Active Moiety | CHEMBL1183258 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
510.7
MW (Da)
3.10
ALogP
7
HBA
1
HBD
49.4
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CX-1 CHEMBL614566 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CX-1 | IC50 | = | 390.0 | nM | 6.41 | In vitro inhibition of growth of human carcinoma CX-1 cell line (clonogenic assa... | 9438030 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9438030 | 10.1021/jm970590k | CX-1 | 1 |
Data from ChEMBL 36 via Core Engine