Compound Detail
CHEMBL177739
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COC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)/C=C/c1ccc(NC(=O)OC(C)(C)C)cc1)C3=CC2=O
Basic Information
| ChEMBL ID | CHEMBL177739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPSWMKPKZAWNQB-QOJVVGPKSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
4.35
ALogP
6
HBA
2
HBD
117.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 9.25 | 8.825 | 0.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 0.56 | nM | 9.25 | In vitro anticellular activity expressed as inhibitory concentration for the gro... | 9083487 |
| HeLa | IC50 | = | 4.0 | nM | 8.4 | In vitro anticellular activity expressed as inhibitory concentration for the gro... | 9083487 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9083487 | 10.1021/jm9606094 | HeLa | 2 |
Data from ChEMBL 36 via Core Engine