Compound Detail
CHEMBL3763661
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CN(C)Cc1ccc(C2Nc3cccc4c(=O)[nH]nc(c34)C2c2ccc(C(F)(F)F)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3763661 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSPLYJPLQFFQNT-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
5.30
ALogP
4
HBA
2
HBD
61.0
PSA (Ų)
0.43
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.17
IC50 1 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.2 | 8.2 | 6.3 | 1 |
| PARP 1, 2 and 3 CHEMBL3390820 | EC50 | 8.17 | 8.17 | 6.7 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.09 | 6.09 | 818.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 6.29 | nM | 8.2 | Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate s... | 26652717 |
| PARP 1, 2 and 3 | EC50 | = | 6.7 | nM | 8.17 | Inhibition of PARP in human LoVo cells assessed as inhibition of poly(ADP)-ribos... | 26652717 |
| NON-PROTEIN TARGET | EC50 | = | 818.0 | nM | 6.09 | Cytotoxicity against BRCA2-deficient human Capan1 cells | 26652717 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26652717 | 10.1021/acs.jmedchem.5b01498 | Poly [ADP-ribose] polymerase 1 | 1 |
| 26652717 | 10.1021/acs.jmedchem.5b01498 | PARP 1, 2 and 3 | 1 |
| 26652717 | 10.1021/acs.jmedchem.5b01498 | LoVo | 1 |
| 26652717 | 10.1021/acs.jmedchem.5b01498 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine