Compound Detail
CHEMBL4531510
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COc1ccc2c(=O)n(-c3cccc(Cl)c3)c(SCc3ccc(C(=O)Nc4ccccc4N)cc3)nc2c1
Basic Information
| ChEMBL ID | CHEMBL4531510 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNDRYHIYIZOFTC-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
543.0
MW (Da)
6.17
ALogP
7
HBA
2
HBD
99.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 5800.0 | nM | 5.24 | Antiproliferative activity against human HCT116 cells assessed as reduction in c... | 31003060 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31003060 | 10.1016/j.ejmech.2019.04.017 | A-375 | 3 |
| 31003060 | 10.1016/j.ejmech.2019.04.017 | HeLa | 3 |
| 31003060 | 10.1016/j.ejmech.2019.04.017 | A549 | 3 |
| 31003060 | 10.1016/j.ejmech.2019.04.017 | HCT-116 | 3 |
| 31003060 | 10.1016/j.ejmech.2019.04.017 | SMMC-7721 | 3 |
Data from ChEMBL 36 via Core Engine