Compound Detail
CHEMBL535140
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CCN(CC)c1cc(/C=C/C(=O)N2C[C@@H](CBr)C3C2=CC(OC(=O)N2CCN(C)CC2)c2[nH]c(C)c(C(=O)OC)c23)ccc1OC.Cl
Basic Information
| ChEMBL ID | CHEMBL535140 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSEIBIYGRGMQLN-YUIGRDJOSA-N |
| Parent Compound | CHEMBL1188081 |
| Active Moiety | CHEMBL1188081 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
698.7
MW (Da)
4.94
ALogP
8
HBA
1
HBD
107.7
PSA (Ų)
0.22
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 6.55 | 6.115 | 280.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 280.0 | nM | 6.55 | In vitro anticellular activity expressed as inhibitory concentration for the gro... | 9083487 |
| HeLa | IC50 | = | 2100.0 | nM | 5.68 | 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