Compound Detail
CHEMBL3763602
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CCC(CC)n1c(/C=C/C=C/C(=O)/C=C/c2nc3ccccc3n2C(CC)CC)nc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL3763602 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODAWDMZDCKOAGU-FKIDCHJDSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
480.7
MW (Da)
7.96
ALogP
5
HBA
0
HBD
52.7
PSA (Ų)
0.16
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PWR-1E CHEMBL4296487 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.99 | 5.99 | 1020.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.97 | 5.965 | 1060.0 | 2 |
| LNCaP CHEMBL612518 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PWR-1E | IC50 | = | 240.0 | nM | 6.62 | Antiproliferative activity against human PWR-1E cells after 3 days by WST-1 assa... | 28388523 |
| HeLa | IC50 | = | 1020.0 | nM | 5.99 | Antiproliferative activity against human HeLa cells assessed as inhibition of ce... | 26827161 |
| NON-PROTEIN TARGET | IC50 | = | 1060.0 | nM | 5.97 | Antiproliferative activity against human PC3 cells assessed as inhibition of cel... | 26827161 |
| NON-PROTEIN TARGET | IC50 | = | 1090.0 | nM | 5.96 | Antiproliferative activity against human DU145 cells assessed as inhibition of c... | 26827161 |
| LNCaP | IC50 | = | 2000.0 | nM | 5.7 | Antiproliferative activity against human LNCAP cells assessed as inhibition of c... | 26827161 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26827161 | 10.1016/j.ejmech.2016.01.017 | NON-PROTEIN TARGET | 6 |
| 26827161 | 10.1016/j.ejmech.2016.01.017 | LNCaP | 4 |
| 26827161 | 10.1016/j.ejmech.2016.01.017 | HeLa | 4 |
| 28388523 | 10.1016/j.ejmech.2017.03.067 | PWR-1E | 2 |
| 26827161 | 10.1016/j.ejmech.2016.01.017 | PC-3 | 1 |
| 26827161 | 10.1016/j.ejmech.2016.01.017 | DU-145 | 1 |
Data from ChEMBL 36 via Core Engine