Compound Detail
CHEMBL123904
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Basic Information
| ChEMBL ID | CHEMBL123904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJDAOHJWLUNFLX-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
176.2
MW (Da)
0.94
ALogP
3
HBA
2
HBD
66.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.4
Ki 2 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | Ki | 7.32 | 7.3 | 48.0 | 2 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3740 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | Ki | = | 48.0 | nM | 7.32 | Inhibition of PARP1 (unknown origin) | 30684797 |
| Poly [ADP-ribose] polymerase 1 | Ki | = | 52.0 | nM | 7.28 | Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme | 15481984 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 400.0 | nM | 6.4 | Inhibition of the DNA repair Poly (ADP-ribose) polymerase 1, in permeabilised L1... | 9857092 |
| Unchecked | IC50 | = | 400.0 | nM | 6.4 | poly(ADP-ribose)-polymerase (PARP) inhibition | 11689065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28445046 | 10.1021/acs.jmedchem.6b01563 | Unchecked | 3 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 9857092 | 10.1021/jm980273t | Poly [ADP-ribose] polymerase 1 | 1 |
| 11689065 | 10.1021/jm010116l | Unchecked | 1 |
| 15481984 | 10.1021/jm030513r | Poly [ADP-ribose] polymerase 1 | 1 |
| 20364863 | 10.1021/jm100012m | L1210 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 30684797 | 10.1016/j.ejmech.2019.01.024 | Poly [ADP-ribose] polymerase 1 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine