Compound Detail
CHEMBL376840
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CC1(C)CCC[C@]2(C)[C@@H]([C@@H](O)c3ccccc3)[C@H]3CC[C@@H]2[C@H]31
Basic Information
| ChEMBL ID | CHEMBL376840 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGZVLGOUUPQOAB-SIFVSHMBSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
298.5
MW (Da)
5.21
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.79
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.33
Ki 2 meas. best 7.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| UDP-glucuronosyltransferase 2B7 CHEMBL4370 | Ki | 7.74 | 7.74 | 18.4 | 1 |
| UDP-glucuronosyltransferase 2B7 CHEMBL4370 | IC50 | 7.33 | 7.3 | 47.0 | 2 |
| UDP-glucuronosyltransferase 2B17 CHEMBL4978 | Ki | 4.66 | 4.66 | 21800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| UDP-glucuronosyltransferase 2B7 | Ki | = | 18.4 | nM | 7.74 | Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation | 17474732 |
| UDP-glucuronosyltransferase 2B7 | IC50 | = | 47.0 | nM | 7.33 | Inhibition of human UGT2B7 by substrate-independent inhibition assay | 17474732 |
| UDP-glucuronosyltransferase 2B7 | IC50 | = | 54.0 | nM | 7.27 | Inhibition of human UGT2B7 assessed as reduction of estriol glucuronidation | 17474732 |
| UDP-glucuronosyltransferase 2B17 | Ki | = | 21800.0 | nM | 4.66 | Inhibition of human recombinant UGT2B17 assessed as reduction of scopoletin gluc... | 17474732 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17474732 | 10.1021/jm061204e | UDP-glucuronosyltransferase 2B7 | 8 |
| 17474732 | 10.1021/jm061204e | UDP-glucuronosyltransferase 2B17 | 2 |
| 17474732 | 10.1021/jm061204e | UDP-glucuronosyltransferase 2B4 | 1 |
| 17474732 | 10.1021/jm061204e | UDP-glucuronosyltransferase 2B10 | 1 |
| 17474732 | 10.1021/jm061204e | UDP-glucuronosyltransferase 2B15 | 1 |
| 17474732 | 10.1021/jm061204e | UDP-glucuronosyltransferase 2B28 | 1 |
| 17474732 | 10.1021/jm061204e | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine