Compound Detail
CHEMBL177211
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CCN(CC)c1cc(/C=C/C(=O)N2C[C@H]3C[C@@]34C2=CC(=O)c2[nH]c(C)c(C(=O)OC)c24)ccc1OC
Basic Information
| ChEMBL ID | CHEMBL177211 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHPLQOFWMUSVEW-HYWFUOHUSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
3.86
ALogP
6
HBA
1
HBD
91.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 8.64 | 8.33 | 2.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 2.3 | nM | 8.64 | In vitro anticellular activity expressed as inhibitory concentration for the gro... | 9083487 |
| HeLa | IC50 | = | 9.5 | nM | 8.02 | 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