Compound Detail
CHEMBL4776624
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4776624 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVQINGBIQLEIMK-MHWRWJLKSA-N |
2
Targets
4
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
335.4
MW (Da)
3.82
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.28
Ki 1 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cocaine esterase CHEMBL3180 | IC50 | 7.28 | 6.315 | 52.0 | 2 |
| Cocaine esterase CHEMBL3180 | Ki | 7.17 | 7.17 | 68.0 | 1 |
| Pancreatic triacylglycerol lipase CHEMBL1687677 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.6 | hr | Homo sapiens |
| T1/2 | 1.718 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cocaine esterase | IC50 | = | 52.0 | nM | 7.28 | Inhibition of hCES2A in human liver microsome assessed as reduction in fluoresce... | 33007602 |
| Cocaine esterase | Ki | = | 68.0 | nM | 7.17 | Mixed inhibition of hCES2A in human liver microsome assessed as reduction in flu... | 33007602 |
| Pancreatic triacylglycerol lipase | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-M... | 33214035 |
| Cocaine esterase | IC50 | = | 4450.0 | nM | 5.35 | Inhibition of hCES2A in human HepG2 cells assessed as reduction in fluorogenic s... | 33007602 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33007602 | 10.1016/j.ejmech.2020.112856 | Cocaine esterase | 4 |
| 33007602 | 10.1016/j.ejmech.2020.112856 | ADMET | 2 |
| 33214035 | 10.1016/j.bmc.2020.115853 | Pancreatic triacylglycerol lipase | 1 |
| 33007602 | 10.1016/j.ejmech.2020.112856 | Liver carboxylesterase 1 | 1 |
| 33007602 | 10.1016/j.ejmech.2020.112856 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine