Compound Detail
CHEMBL498636
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)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL498636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADBMMSFXIFGNAX-MDAIVZGXSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
472.7
MW (Da)
6.21
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| WI-38 VA13 CHEMBL612807 | IC50 | 4.44 | 4.44 | 36200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| WI-38 VA13 | IC50 | = | 36200.0 | nM | 4.44 | Cytotoxicity against human VA13 cells after 48 hrs by WST-8 assay | 15730243 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9748372 | 10.1021/np9800710 | H9 | 1 |
| 9748372 | 10.1021/np9800710 | ADMET | 1 |
| 9748372 | 10.1021/np9800710 | Human immunodeficiency virus 1 | 1 |
| 15730243 | 10.1021/np040072u | ADMET | 1 |
| 15730243 | 10.1021/np040072u | WI-38 VA13 | 1 |
| 15730243 | 10.1021/np040072u | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine