Compound Detail
CHEMBL226137
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C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL226137 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FQNGHHPZIYLPNI-DYWBVCMMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
440.7
MW (Da)
7.35
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.46
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human gammaherpesvirus 4 CHEMBL613124 | IC50 | 8.07 | 8.07 | 8.6 | 1 |
| A549 CHEMBL392 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human gammaherpesvirus 4 | IC50 | = | 8.6 | nM | 8.07 | Inhibition of TPA-induced Epstein-Barr virus early antigen activation in Raji ce... | 17503850 |
| A549 | IC50 | = | 9600.0 | nM | 5.02 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 38970504 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17503850 | 10.1021/np068044u | Human gammaherpesvirus 4 | 5 |
| 17503850 | 10.1021/np068044u | Raji | 1 |
| 17503850 | 10.1021/np068044u | Unchecked | 1 |
| 38970504 | 10.1021/acs.jnatprod.4c00313 | A549 | 1 |
| 38970504 | 10.1021/acs.jnatprod.4c00313 | MDA-MB-231 | 1 |
| 38970504 | 10.1021/acs.jnatprod.4c00313 | MCF7 | 1 |
| 38970504 | 10.1021/acs.jnatprod.4c00313 | KB | 1 |
| 38970504 | 10.1021/acs.jnatprod.4c00313 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine