Compound Detail
CHEMBL3764995
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Basic Information
| ChEMBL ID | CHEMBL3764995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNXPMYHIMKQPKO-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
344.4
MW (Da)
2.35
ALogP
6
HBA
2
HBD
88.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.36
IC50 1 meas. best 8.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.56 | 8.56 | 2.8 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.36 | 5.36 | 4340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 2.76 | nM | 8.56 | Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate s... | 26652717 |
| NON-PROTEIN TARGET | EC50 | = | 4340.0 | nM | 5.36 | 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 | LoVo | 1 |
| 26652717 | 10.1021/acs.jmedchem.5b01498 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine