Compound Detail
CHEMBL4764669
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CC(=O)O[C@H]1C[C@]2(C=O)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@]2(OC(C)=O)C[C@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL4764669 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVNCUYADCHDELL-IXMRLRNZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
3.22
ALogP
10
HBA
1
HBD
146.4
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| ADR5000 cell line CHEMBL614266 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 100.0 | nM | 7.0 | Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... | 32663024 |
| ADR5000 cell line | IC50 | = | 100.0 | nM | 7.0 | Cytotoxicity against human CEM/ADR5000 cells assessed as reduction in cell viabi... | 32663024 |
| MCF7 | IC50 | = | 300.0 | nM | 6.52 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... | 32663024 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32663024 | 10.1021/acs.jnatprod.0c00060 | CCRF-CEM | 1 |
| 32663024 | 10.1021/acs.jnatprod.0c00060 | ADR5000 cell line | 1 |
| 32663024 | 10.1021/acs.jnatprod.0c00060 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine