Compound Detail
CHEMBL3235788
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O=C(/C=C/c1ccc(-c2cc3c(c(C45CC6CC(CC(C6)C4)C5)c2)OCCO3)cc1)NO
Basic Information
| ChEMBL ID | CHEMBL3235788 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQLXJYQRRHKXLX-ZZXKWVIFSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
5.11
ALogP
4
HBA
2
HBD
67.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.1 | 6.05 | 800.0 | 2 |
| IGROV-1 CHEMBL613984 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.59 | 5.59 | 2550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 800.0 | nM | 6.1 | Antiproliferative activity against p53 defective cis-platinum-resistant human IG... | 24742384 |
| NON-PROTEIN TARGET | IC50 | = | 1000.0 | nM | 6.0 | Antiproliferative activity against human H460 cells assessed as growth inhibitio... | 24742384 |
| IGROV-1 | IC50 | = | 1200.0 | nM | 5.92 | Antiproliferative activity against human IGROV1 cells assessed as growth inhibit... | 24742384 |
| HCT-116 | IC50 | = | 2550.0 | nM | 5.59 | Antiproliferative activity against human HCT116 cells assessed as growth inhibit... | 24742384 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24742384 | 10.1016/j.ejmech.2014.04.021 | NON-PROTEIN TARGET | 2 |
| 24742384 | 10.1016/j.ejmech.2014.04.021 | IGROV-1 | 1 |
| 24742384 | 10.1016/j.ejmech.2014.04.021 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine