Compound Detail
CHEMBL435109
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Basic Information
| ChEMBL ID | CHEMBL435109 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJGXOGKIVAJFTE-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
270.3
MW (Da)
2.77
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver carboxylesterase 1 CHEMBL2623 | Ki | 7.14 | 7.14 | 72.1 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.14 | 7.0 | 72.4 | 2 |
| Cocaine esterase CHEMBL3180 | Ki | 6.86 | 6.86 | 139.0 | 1 |
| Liver carboxylesterase 1 CHEMBL2265 | Ki | 5.81 | 5.81 | 1540.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver carboxylesterase 1 | Ki | = | 72.1 | nM | 7.14 | Inhibition constant against rabbit liver carboxylesterase (rCE) using nitropheny... | 15828829 |
| Unchecked | Ki | = | 72.44 | nM | 7.14 | Inhibition of rabbit carboxylesterase | 19062296 |
| Cocaine esterase | Ki | = | 139.0 | nM | 6.86 | Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nit... | 15828829 |
| Unchecked | Ki | = | 138.04 | nM | 6.86 | Inhibition of human intestinal carboxylesterase | 19062296 |
| Liver carboxylesterase 1 | Ki | = | 1540.0 | nM | 5.81 | Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophe... | 15828829 |
| Liver carboxylesterase 1 | Ki | = | 1548.82 | nM | 5.81 | Inhibition of human carboxylesterase 1 | 19062296 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15828829 | 10.1021/jm049011j | Liver carboxylesterase 1 | 2 |
| 19062296 | 10.1016/j.bmc.2008.11.008 | Unchecked | 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 | Liver carboxylesterase 1 | 1 |
Data from ChEMBL 36 via Core Engine