Compound Detail
CHEMBL193228
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Basic Information
| ChEMBL ID | CHEMBL193228 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYCBYBDDECLFPE-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
368.0
MW (Da)
4.28
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 10.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver carboxylesterase 1 CHEMBL2265 | Ki | 10.54 | 10.54 | 0.0 | 1 |
| Liver carboxylesterase 1 CHEMBL2623 | Ki | 9.77 | 8.5375 | 0.2 | 4 |
| Cocaine esterase CHEMBL3180 | Ki | 7.73 | 7.73 | 18.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver carboxylesterase 1 | Ki | = | 0.029 | nM | 10.54 | Inhibition constant against human liver carboxylesterase 1 using 4-MUA (4-methyl... | 15828829 |
| Liver carboxylesterase 1 | Ki | = | 0.17 | nM | 9.77 | Inhibition constant against rabbit liver carboxylesterase using 4-MUA (4-methylu... | 15828829 |
| Liver carboxylesterase 1 | Ki | = | 4.1 | nM | 8.39 | Inhibition constant against rabbit liver carboxylesterase using o-NPA (nitrophen... | 15828829 |
| Liver carboxylesterase 1 | Ki | = | 4.1 | nM | 8.39 | Inhibition constant against rabbit liver carboxylesterase (rCE) using nitropheny... | 15828829 |
| Cocaine esterase | Ki | = | 18.6 | nM | 7.73 | Inhibition constant against human intestinal carboxylesterase 2 using 4-MUA (4-m... | 15828829 |
| Liver carboxylesterase 1 | Ki | = | 25.0 | nM | 7.6 | Inhibition constant against rabbit liver carboxylesterase using CPT-11 | 15828829 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15828829 | 10.1021/jm049011j | Liver carboxylesterase 1 | 7 |
| 15828829 | 10.1021/jm049011j | Cocaine esterase | 4 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 15828829 | 10.1021/jm049011j | Acetylcholinesterase | 1 |
| 15828829 | 10.1021/jm049011j | Cholinesterase | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine