Compound Detail
CHEMBL5574747
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COc1ccc(CCNC(=O)CCCCn2c(=O)c3ccccc3n(Cc3cccc(Cl)c3)c2=O)cc1OC
Basic Information
| ChEMBL ID | CHEMBL5574747 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRTNBSDXSDTPQA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
550.1
MW (Da)
4.41
ALogP
7
HBA
1
HBD
91.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cocaine esterase CHEMBL3180 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cocaine esterase | IC50 | = | 59.0 | nM | 7.23 | 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 | 4 |
| 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