Compound Detail
CHEMBL4169021
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O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc(F)c1F)N1CCN(c2ncc(Br)cn2)CC1
Basic Information
| ChEMBL ID | CHEMBL4169021 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCBTXDVQOFFVQV-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
541.4
MW (Da)
3.31
ALogP
6
HBA
1
HBD
95.1
PSA (Ų)
0.43
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 6.76 | 6.76 | 174.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 174.9 | nM | 6.76 | 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