Compound Detail
CHEMBL2172241
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Basic Information
| ChEMBL ID | CHEMBL2172241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHNKAKMIKQLNCA-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
274.3
MW (Da)
1.36
ALogP
4
HBA
2
HBD
108.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.78
Ki 1 meas. best 3.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 5.78 | 5.78 | 1660.0 | 1 |
| Aldo-keto reductase family 1 member C1 CHEMBL5905 | Ki | 3.91 | 3.91 | 122000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 1660.0 | nM | 5.78 | Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli ... | 24388690 |
| Aldo-keto reductase family 1 member C1 | Ki | = | 122000.0 | nM | 3.91 | Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by ... | 22881866 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22881866 | 10.1021/jm300841n | Aldo-keto reductase family 1 member C1 | 1 |
| 22881866 | 10.1021/jm300841n | Aldo-keto reductase family 1 member C3 | 1 |
| 22881866 | 10.1021/jm300841n | Aldo-keto reductase family 1 member C2 | 1 |
| 24388690 | 10.1016/j.bmcl.2013.12.048 | Poly [ADP-ribose] polymerase 1 | 1 |
Data from ChEMBL 36 via Core Engine