Compound Detail
CHEMBL544893
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CN(C)Cc1cc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3cc(CN(C)C)c(O)c(CN(C)C)c3)cc2)cc(CN(C)C)c1O.Cl.Cl.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL544893 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUZHPMJRWFTYDO-WAPOYBIJSA-N |
| Parent Compound | CHEMBL1193480 |
| Active Moiety | CHEMBL1193480 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
598.8
MW (Da)
5.14
ALogP
8
HBA
2
HBD
87.6
PSA (Ų)
0.20
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tumor Cell line CHEMBL613974 | IC50 | 4.57 | 4.57 | 26900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tumor Cell line | IC50 | = | 26900.0 | nM | 4.57 | Evaluation for cytotoxicity to human tumor cell lines. | 9544201 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9544201 | 10.1021/jm970432t | Tumor Cell line | 1 |
Data from ChEMBL 36 via Core Engine