Compound Detail
CHEMBL3644611
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O=c1[nH]nc2c3c(cccc13)N=C(CN1CCCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC1)N2
Basic Information
| ChEMBL ID | CHEMBL3644611 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLXLVZBDQOWZGB-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
3.44
ALogP
7
HBA
2
HBD
110.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 22.0 | nM | 7.66 | Enzyme Assay: A convenient method to determine IC50 of a PARP inhibitor compound... | - |
Data from ChEMBL 36 via Core Engine