Compound Detail
CHEMBL157964
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COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(NC(=O)OCC2=CCC(C)(C)CC2=O)C(O)C(C)O1
Basic Information
| ChEMBL ID | CHEMBL157964 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGPCKOTUFQNWNF-JIQDPOSASA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
707.7
MW (Da)
3.11
ALogP
13
HBA
5
HBD
215.2
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 (1565) CHEMBL614000 | IC50 | 7.42 | 7.135 | 38.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 (1565) | IC50 | = | 38.0 | nM | 7.42 | Cytotoxic activity against L-1210 parental cell line | - |
| L1210 (1565) | IC50 | = | 140.0 | nM | 6.85 | Cytotoxic activity against adriamycin (ADR) resistant L-1210 cell line | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00067-4 | L1210 (1565) | 2 |
| - | 10.1016/0960-894X(95)00067-4 | Unchecked | 1 |
| - | 10.1016/0960-894X(95)00067-4 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine