Compound Detail
CHEMBL461060
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CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL461060 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LIIFBMGUDSHTOU-CFYIDONUSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
424.7
MW (Da)
8.38
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.0
EC50 1 meas. best 4.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver carboxylesterase 1 CHEMBL2265 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Cocaine esterase CHEMBL3180 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| B16 CHEMBL381 | IC50 | 4.41 | 4.41 | 38700.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.38 | 4.38 | 42000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.07 | 4.07 | 86000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver carboxylesterase 1 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of CES1A1 in human liver microsomes using D-luciferin methyl ester as... | 32951423 |
| Cocaine esterase | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of CES2A1 in human liver microsomes using D-luciferin methyl ester as... | 32951423 |
| B16 | IC50 | = | 38700.0 | nM | 4.41 | Growth inhibition of mouse B16 2F2 cells after 3 days | 12027734 |
| Prostaglandin G/H synthase 1 | IC50 | = | 42000.0 | nM | 4.38 | Inhibition of ovine recombinant COX1 assessed as decrease in formation of PGE2 u... | 31774676 |
| NON-PROTEIN TARGET | EC50 | = | 86000.0 | nM | 4.07 | Antiviral activity against Chikungunya virus by cell-based assay | 24079775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14510595 | 10.1021/np0301543 | Aldo-keto reductase family 1 member B1 | 2 |
| 12027734 | 10.1021/np0104673 | B16 | 2 |
| 31774676 | 10.1021/acs.jnatprod.9b00538 | Polyunsaturated fatty acid 5-lipoxygenase | 2 |
| 31774676 | 10.1021/acs.jnatprod.9b00538 | Polyunsaturated fatty acid lipoxygenase ALOX15B | 2 |
| 31774676 | 10.1021/acs.jnatprod.9b00538 | Prostaglandin G/H synthase 1 | 2 |
| 31774676 | 10.1021/acs.jnatprod.9b00538 | Prostaglandin G/H synthase 2 | 2 |
| 18926710 | 10.1016/j.bmc.2008.09.021 | Nitric oxide synthase, inducible | 1 |
| 18926710 | 10.1016/j.bmc.2008.09.021 | Unchecked | 1 |
| 24079775 | 10.1021/jm400460d | NON-PROTEIN TARGET | 1 |
| 32951423 | 10.1021/acs.jnatprod.0c00464 | Cocaine esterase | 1 |
| 32951423 | 10.1021/acs.jnatprod.0c00464 | Liver carboxylesterase 1 | 1 |
| 32951423 | 10.1021/acs.jnatprod.0c00464 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine