Compound Detail
CHEMBL4061316
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CCCCCC[C@@H](C)[C@@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC(=O)/C=C/[C@H](CO)NC(=O)[C@H]1CCOCc1ccc(OC)cc1
Basic Information
| ChEMBL ID | CHEMBL4061316 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDZDIAVWQYHQMT-VOCSHCEASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
631.8
MW (Da)
3.43
ALogP
8
HBA
4
HBD
152.3
PSA (Ų)
0.18
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 4.67 | 4.67 | 21360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 21360.0 | nM | 4.67 | Cytotoxicity against human K562 cells measured after 72 hrs by MTT assay | 28075592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28075592 | 10.1021/acs.jmedchem.6b01745 | K562 | 1 |
| 28075592 | 10.1021/acs.jmedchem.6b01745 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine