Compound Detail
CHEMBL4465384
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CO[C@@H]1[C@@H]2C[C@H]3C(C)(C)O[C@@](C/C=C(/C)C(=O)O)(C2=O)[C@]32Oc3c(CC=C(C)C)c4c(c(O)c3C(=O)[C@H]12)C=C[C@@](C)(CCC=C(C)C)O4
Basic Information
| ChEMBL ID | CHEMBL4465384 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRIWCDIPAFGNEY-HFNLVEHUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
660.8
MW (Da)
6.94
ALogP
8
HBA
2
HBD
128.6
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 6.08 | 6.08 | 830.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 830.0 | nM | 6.08 | Antiproliferative activity against human HL60 cells assessed as reduction in cel... | 30830783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30830783 | 10.1021/acs.jnatprod.9b00018 | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine