Compound Detail
CHEMBL3775913
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CC1(C)C(=O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3775913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGZZFWMLSVHLFZ-LRRFPYJLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
454.7
MW (Da)
7.44
ALogP
2
HBA
1
HBD
54.4
PSA (Ų)
0.42
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cocaine esterase CHEMBL3180 | IC50 | 4.68 | 4.68 | 20750.0 | 1 |
| Liver carboxylesterase 1 CHEMBL2265 | IC50 | 4.63 | 4.63 | 23610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cocaine esterase | IC50 | = | 20750.0 | nM | 4.68 | Inhibition of CE2 in human liver microsomes using fluorescein diacetate as subst... | 26900660 |
| Liver carboxylesterase 1 | IC50 | = | 23610.0 | nM | 4.63 | 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