Compound Detail
CHEMBL3775118
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CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL3775118 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LOTCYWUEZUMANG-OJTFNSJNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
484.8
MW (Da)
7.71
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cocaine esterase CHEMBL3180 | IC50 | 5.4 | 5.4 | 3990.0 | 1 |
| Liver carboxylesterase 1 CHEMBL2265 | IC50 | 4.6 | 4.6 | 25090.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cocaine esterase | IC50 | = | 3990.0 | nM | 5.4 | Inhibition of CE2 in human liver microsomes using fluorescein diacetate as subst... | 26900660 |
| Liver carboxylesterase 1 | IC50 | = | 25090.0 | nM | 4.6 | Inhibition of CE1 in human liver microsomes using 2-(2-Benzoyl-3-methoxyphenyl) ... | 26900660 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26900660 | 10.1016/j.ejmech.2016.02.020 | Cocaine esterase | 1 |
| 26900660 | 10.1016/j.ejmech.2016.02.020 | Liver carboxylesterase 1 | 1 |
| 26900660 | 10.1016/j.ejmech.2016.02.020 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine