Compound Detail
CHEMBL4163596
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O=C(c1ccccc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)cc(F)c2F)CC1
Basic Information
| ChEMBL ID | CHEMBL4163596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORWPZPGKOZGXIR-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
488.5
MW (Da)
3.39
ALogP
4
HBA
1
HBD
86.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.21 | 8.21 | 6.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 6.1 | nM | 8.21 | Inhibition of PARP1 (unknown origin) by ELISA | 28692916 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28692916 | 10.1016/j.ejmech.2017.06.053 | Poly [ADP-ribose] polymerase 1 | 1 |
Data from ChEMBL 36 via Core Engine