Compound Detail
CHEMBL462681
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Cc1c(-c2ccc(O)c(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)ccc2cc(C(=O)O)ccc12
Basic Information
| ChEMBL ID | CHEMBL462681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHQIKSGNILETCQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
8.24
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 600.0 | nM | 6.22 | Growth inhibition of HMVE cells after 72 hrs by alamar blue method | 18759424 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18759424 | 10.1021/jm800456k | Unchecked | 2 |
| 18759424 | 10.1021/jm800456k | MDA-MB-231 | 2 |
| 18759424 | 10.1021/jm800456k | ADMET | 2 |
Data from ChEMBL 36 via Core Engine