Compound Detail
CHEMBL544018
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COc1cc([C@@H]2c3cc4c(cc3[C@@H](CC(=O)N(C)CCN(C)C)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O.Cl
Basic Information
| ChEMBL ID | CHEMBL544018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHSQOTGRXZUQQV-IRTQQTHBSA-N |
| Parent Compound | CHEMBL1192731 |
| Active Moiety | CHEMBL1192731 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
526.6
MW (Da)
2.57
ALogP
9
HBA
1
HBD
107.0
PSA (Ų)
0.52
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P388 CHEMBL389 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P388 | IC50 | = | 32.0 | nM | 7.5 | Cytotoxicity against P388 leukemia | 8389875 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8389875 | 10.1021/jm00064a002 | P388 | 1 |
| 8389875 | 10.1021/jm00064a002 | Tubulin | 1 |
| 8389875 | 10.1021/jm00064a002 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine