Compound Detail
CHEMBL5565903
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Basic Information
| ChEMBL ID | CHEMBL5565903 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUPMLHMLAXOTMO-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
413.5
MW (Da)
3.86
ALogP
7
HBA
1
HBD
88.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.9
Ki 1 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cocaine esterase CHEMBL3180 | Ki | 7.34 | 7.34 | 46.0 | 1 |
| Cocaine esterase CHEMBL3180 | IC50 | 6.9 | 6.9 | 126.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cocaine esterase | Ki | = | 46.0 | nM | 7.34 | Mixed type of inhibition at human recombinant CES2 activity assessed as fluoresc... | 38265364 |
| Cocaine esterase | IC50 | = | 126.0 | nM | 6.9 | Inhibition of human recombinant CES2 activity assessed as fluorescence of the AP... | 38265364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38265364 | 10.1021/acs.jmedchem.3c01850 | Cocaine esterase | 7 |
| 38265364 | 10.1021/acs.jmedchem.3c01850 | PANC-1 | 3 |
| 38265364 | 10.1021/acs.jmedchem.3c01850 | Caspase-8 | 1 |
| 38265364 | 10.1021/acs.jmedchem.3c01850 | Acetylcholinesterase | 1 |
| 38265364 | 10.1021/acs.jmedchem.3c01850 | Pancreatic triacylglycerol lipase | 1 |
Data from ChEMBL 36 via Core Engine