Compound Detail
CHEMBL561820
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
Cc1cc2c(CC3CCCC3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(CC3CCCC3)c(O)c(O)cc2c1O
Basic Information
| ChEMBL ID | CHEMBL561820 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMDLVJGXXIWDCC-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
542.7
MW (Da)
7.98
ALogP
6
HBA
6
HBD
121.4
PSA (Ų)
0.14
QED
3
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H460 CHEMBL396 | EC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.35 | 5.35 | 4500.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.96 | 4.955 | 10900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H460 | EC50 | = | 1800.0 | nM | 5.75 | Cytotoxicity against human H460 cells assessed as cell viability after 72 hrs by... | 19555126 |
| Unchecked | EC50 | = | 4500.0 | nM | 5.35 | Induction of apoptosis in human RS11846 cells after 1 to 2 days by FITC-annexin ... | 19555126 |
| NON-PROTEIN TARGET | EC50 | = | 10900.0 | nM | 4.96 | Cytotoxicity against human H1299 cells assessed as cell viability after 72 hrs b... | 19555126 |
| NON-PROTEIN TARGET | EC50 | = | 11200.0 | nM | 4.95 | Cytotoxicity against human PC3-ML cells assessed as cell viability after 72 hrs ... | 19555126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19555126 | 10.1021/jm900472s | Unchecked | 2 |
| 19555126 | 10.1021/jm900472s | NON-PROTEIN TARGET | 2 |
| 19555126 | 10.1021/jm900472s | Mus musculus | 2 |
| 19555126 | 10.1021/jm900472s | NCI-H460 | 1 |
| 19555126 | 10.1021/jm900472s | Bcl-2-like protein 1 | 1 |
| 19555126 | 10.1021/jm900472s | Plasma | 1 |
| 19555126 | 10.1021/jm900472s | Liver microsomes | 1 |
| 19555126 | 10.1021/jm900472s | ADMET | 1 |
Data from ChEMBL 36 via Core Engine