Compound Detail
CHEMBL487697
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Basic Information
| ChEMBL ID | CHEMBL487697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RAYIDZVPIAJJPF-YVMONPNESA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
237.3
MW (Da)
1.88
ALogP
4
HBA
2
HBD
49.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL3081 | IC50 | 5.34 | 5.34 | 4550.0 | 1 |
| Arylamine N-acetyltransferase 1 CHEMBL5101 | IC50 | 4.77 | 4.77 | 16900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 | IC50 | = | 4550.0 | nM | 5.34 | Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxida... | 21129963 |
| Arylamine N-acetyltransferase 1 | IC50 | = | 16900.0 | nM | 4.77 | Inhibition of human recombinant NAT1 assessed as hydrolysis of acetyl coA using ... | 19059786 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22077389 | 10.1021/jm201243p | Unchecked | 3 |
| 25462237 | 10.1016/j.ejmech.2014.10.042 | NON-PROTEIN TARGET | 2 |
| 19059786 | 10.1016/j.bmc.2008.11.032 | Arylamine N-acetyltransferase 1 | 1 |
| 19059786 | 10.1016/j.bmc.2008.11.032 | Unchecked | 1 |
| 19059786 | 10.1016/j.bmc.2008.11.032 | Arylamine N-acetyltransferase | 1 |
| 19215087 | 10.1021/jm801278g | Unchecked | 1 |
| 21129963 | 10.1016/j.bmcl.2010.11.041 | Aldo-keto reductase family 1 member B1 | 1 |
| 21411319 | 10.1016/j.bmcl.2011.02.076 | Tyrosinase | 1 |
| 22077389 | 10.1021/jm201243p | Prothrombin | 1 |
| 25462237 | 10.1016/j.ejmech.2014.10.042 | Vero | 1 |
Data from ChEMBL 36 via Core Engine