Compound Detail
CHEMBL5567105
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Basic Information
| ChEMBL ID | CHEMBL5567105 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWMRUXKQBJJQMY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
322.4
MW (Da)
4.27
ALogP
4
HBA
0
HBD
55.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cocaine esterase CHEMBL3180 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.21 | 7.21 | 61.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cocaine esterase | IC50 | = | 18.0 | nM | 7.75 | Inhibition of human recombinant CES2 activity assessed as fluorescence of the AP... | 38265364 |
| Unchecked | IC50 | = | 61.0 | nM | 7.21 | Inhibition of human CES1 activity at 40 uM measured after 20 mins | 38265364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38265364 | 10.1021/acs.jmedchem.3c01850 | Cocaine esterase | 3 |
| 38265364 | 10.1021/acs.jmedchem.3c01850 | Unchecked | 1 |
| 38265364 | 10.1021/acs.jmedchem.3c01850 | Caspase-8 | 1 |
| 38265364 | 10.1021/acs.jmedchem.3c01850 | Acetylcholinesterase | 1 |
| 38265364 | 10.1021/acs.jmedchem.3c01850 | PANC-1 | 1 |
Data from ChEMBL 36 via Core Engine