Compound Detail
CHEMBL175422
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COC(=O)c1c(C)[nH]c2c1C1C(=CC2OC(=O)N(C)C)N(C(=O)/C=C/c2ccc(OC)c(OCC(=O)O)c2)C[C@H]1CBr
Basic Information
| ChEMBL ID | CHEMBL175422 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADUCAPGYMMNPIQ-MCUAEECXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
646.5
MW (Da)
3.87
ALogP
8
HBA
2
HBD
147.7
PSA (Ų)
0.24
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 10000.0 | nM | 5.0 | 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 |
| 9083487 | 10.1021/jm9606094 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine