Compound Detail
CHEMBL191739
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O=C(C(=O)c1ccc(Br)c([N+](=O)[O-])c1)c1ccc(Br)c([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL191739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UGAZCYYFCSPXSO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
458.0
MW (Da)
4.09
ALogP
6
HBA
0
HBD
120.4
PSA (Ų)
0.29
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver carboxylesterase 1 CHEMBL2623 | Ki | 8.06 | 8.06 | 8.7 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.06 | 8.06 | 8.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver carboxylesterase 1 | Ki | = | 8.7 | nM | 8.06 | Inhibition constant against rabbit liver carboxylesterase (rCE) using nitropheny... | 15828829 |
| Unchecked | Ki | = | 8.71 | nM | 8.06 | Inhibition of rabbit carboxylesterase | 19062296 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15828829 | 10.1021/jm049011j | Liver carboxylesterase 1 | 2 |
| 15828829 | 10.1021/jm049011j | Cocaine esterase | 1 |
| 15828829 | 10.1021/jm049011j | Acetylcholinesterase | 1 |
| 15828829 | 10.1021/jm049011j | Cholinesterase | 1 |
| 19062296 | 10.1016/j.bmc.2008.11.008 | No relevant target | 1 |
| 19062296 | 10.1016/j.bmc.2008.11.008 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine