Compound Detail
CHEMBL463443
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C=C5[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1
Basic Information
| ChEMBL ID | CHEMBL463443 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMVXQIAJBGENDJ-MHYIOVDWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
470.6
MW (Da)
3.26
ALogP
6
HBA
3
HBD
104.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 5.78 | 5.78 | 1660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 1660.0 | nM | 5.78 | Growth inhibition of mouse Hepa-1c1c7 cells by crystal violet staining | 12027740 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31070367 | 10.1021/acs.jnatprod.9b00117 | SW1573 | 7 |
| 31070367 | 10.1021/acs.jnatprod.9b00117 | Unchecked | 6 |
| 12027740 | 10.1021/np0106337 | Unchecked | 2 |
| 12027740 | 10.1021/np0106337 | Quinone oxidoreductase | 2 |
| 12027740 | 10.1021/np0106337 | ADMET | 1 |
| 31070367 | 10.1021/acs.jnatprod.9b00117 | WiDr | 1 |
| 31070367 | 10.1021/acs.jnatprod.9b00117 | T47D | 1 |
| 31070367 | 10.1021/acs.jnatprod.9b00117 | HeLa | 1 |
| 31070367 | 10.1021/acs.jnatprod.9b00117 | HBL-100 | 1 |
| 31070367 | 10.1021/acs.jnatprod.9b00117 | A549 | 1 |
| 31070367 | 10.1021/acs.jnatprod.9b00117 | hTERT-BJ | 1 |
Data from ChEMBL 36 via Core Engine