Compound Detail
CHEMBL5435913
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COC(=O)[C@@]12CC[C@@]3(C)[C@]1(O)C(=O)C=C1[C@@]4(O)CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@@]13OO2
Basic Information
| ChEMBL ID | CHEMBL5435913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FEBNMPLYGFJDFV-RKCJEEFCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
4.06
ALogP
7
HBA
2
HBD
102.3
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 32000.0 | nM | 4.5 | Cytotoxicity against human HL-60 cells assessed as cell growth inhibition by MTT... | 37676247 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37676247 | 10.1021/acs.jnatprod.3c00089 | A549 | 1 |
| 37676247 | 10.1021/acs.jnatprod.3c00089 | HL-60 | 1 |
| 37676247 | 10.1021/acs.jnatprod.3c00089 | HepG2 | 1 |
| 37676247 | 10.1021/acs.jnatprod.3c00089 | SU-DHL-2 | 1 |
| 37676247 | 10.1021/acs.jnatprod.3c00089 | Unchecked | 1 |
| 37676247 | 10.1021/acs.jnatprod.3c00089 | B-cell line | 1 |
Data from ChEMBL 36 via Core Engine