Compound Detail
CHEMBL539480
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Cc1cccc(CNC(=O)c2c(O)c(O)cc3c(O)c(-c4c(C)cc5c(C(=O)NCc6cccc(C)c6)c(O)c(O)cc5c4O)c(C)cc23)c1
Basic Information
| ChEMBL ID | CHEMBL539480 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNTGGEFGDUVQND-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
672.7
MW (Da)
6.99
ALogP
8
HBA
8
HBD
179.6
PSA (Ų)
0.08
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H460 CHEMBL396 | EC50 | 5.54 | 5.54 | 2900.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.51 | 5.25 | 3100.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 5.32 | 5.32 | 4800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H460 | EC50 | = | 2900.0 | nM | 5.54 | Cytotoxicity against human H460 cells assessed as cell viability after 72 hrs by... | 19555126 |
| NON-PROTEIN TARGET | EC50 | = | 3100.0 | nM | 5.51 | Cytotoxicity against human H1299 cells assessed as cell viability after 72 hrs b... | 19555126 |
| Unchecked | EC50 | = | 4800.0 | nM | 5.32 | Induction of apoptosis in human RS11846 cells after 1 to 2 days by FITC-annexin ... | 19555126 |
| NON-PROTEIN TARGET | EC50 | = | 10200.0 | nM | 4.99 | 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 | 3 |
| 19555126 | 10.1021/jm900472s | NON-PROTEIN TARGET | 2 |
| 19555126 | 10.1021/jm900472s | NCI-H460 | 1 |
| 19555126 | 10.1021/jm900472s | Bcl-2-like protein 1 | 1 |
Data from ChEMBL 36 via Core Engine