Compound Detail
CHEMBL554372
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COC(=O)c1c(C)[nH]c2c1C1C(=CC2OC(=O)N2CCN(C)CC2)N(C(=O)/C=C/c2ccc(OC)c(OCCCN)c2)C[C@H]1CBr.Cl
Basic Information
| ChEMBL ID | CHEMBL554372 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQDZGWTWVYCXED-SODIVMFFSA-N |
| Parent Compound | CHEMBL1195351 |
| Active Moiety | CHEMBL1195351 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
700.6
MW (Da)
3.82
ALogP
9
HBA
2
HBD
139.7
PSA (Ų)
0.16
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 7.52 | 7.03 | 30.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 30.0 | nM | 7.52 | In vitro anticellular activity expressed as inhibitory concentration for the gro... | 9083487 |
| HeLa | IC50 | = | 290.0 | nM | 6.54 | 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