Compound Detail
CHEMBL375062
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Basic Information
| ChEMBL ID | CHEMBL375062 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYNCGZPHMORBFM-QHHAFSJGSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
423.9
MW (Da)
5.70
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| IGROV-1 CHEMBL613984 | IC50 | 5.87 | 5.87 | 1340.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.8 | 5.3733 | 1600.0 | 3 |
| DU-145 CHEMBL613508 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| IGROV-1 | IC50 | = | 1340.0 | nM | 5.87 | Antiproliferative activity against human IGROV1 cells assessed as growth inhibit... | 24742384 |
| NON-PROTEIN TARGET | IC50 | = | 1600.0 | nM | 5.8 | Antiproliferative activity against p53 defective cis-platinum-resistant human IG... | 24742384 |
| DU-145 | IC50 | = | 3500.0 | nM | 5.46 | Growth inhibition of retinoid-resistant DU145 cells after 72 hrs | 17489579 |
| NON-PROTEIN TARGET | IC50 | = | 5400.0 | nM | 5.27 | Antiproliferative activity against human H460 cells assessed as growth inhibitio... | 24742384 |
| HCT-116 | IC50 | = | 5400.0 | nM | 5.27 | Antiproliferative activity against human HCT116 cells assessed as growth inhibit... | 24742384 |
| MDA-MB-231 | IC50 | = | 6300.0 | nM | 5.2 | Growth inhibition of retinoid-resistant MDA-MB-231 cells after 72 hrs | 17489579 |
| NON-PROTEIN TARGET | IC50 | = | 9000.0 | nM | 5.05 | Growth inhibition of retinoid-resistant H292 cells after 72 hrs | 17489579 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17489579 | 10.1021/jm0613323 | KG-1 | 5 |
| 17489579 | 10.1021/jm0613323 | MDA-MB-231 | 2 |
| 17489579 | 10.1021/jm0613323 | NON-PROTEIN TARGET | 2 |
| 17489579 | 10.1021/jm0613323 | DU-145 | 2 |
| 24742384 | 10.1016/j.ejmech.2014.04.021 | NON-PROTEIN TARGET | 2 |
| 17489579 | 10.1021/jm0613323 | Nuclear receptor subfamily 0 group B member 2 | 1 |
| 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