Compound Detail
CHEMBL3644601
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=c1[nH]nc2c3c(cccc13)N=C(CN1CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC1)N2
Basic Information
| ChEMBL ID | CHEMBL3644601 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVBYVVFWOFARLZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
492.5
MW (Da)
2.40
ALogP
7
HBA
2
HBD
110.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 14.0 | nM | 7.85 | Enzyme Assay: A convenient method to determine IC50 of a PARP inhibitor compound... | - |
Data from ChEMBL 36 via Core Engine