Compound Detail
CHEMBL3542332
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CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)[C@@H](O)C(N)=O)C2(C)C)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL3542332 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FEBWCINGHXXUCV-GFLQDLJJSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
521.7
MW (Da)
1.50
ALogP
5
HBA
5
HBD
153.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver cytosol CHEMBL2367378 | IC50 | 5.34 | 5.34 | 4580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver cytosol | IC50 | = | 4580.0 | nM | 5.34 | Drug metabolism in human liver cytosol treated with 20 uM [14C]boceprevir assess... | 21123164 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21123164 | 10.1124/dmd.110.036996 | Liver cytosol | 20 |
| 21123164 | 10.1124/dmd.110.036996 | ADMET | 8 |
| 21123164 | 10.1124/dmd.110.036996 | Aldo-keto reductase family 1 member C2 | 4 |
| 21123164 | 10.1124/dmd.110.036996 | Aldo-keto reductase family 1 member C3 | 4 |
| 21123164 | 10.1124/dmd.110.036996 | Cytochrome P450 3A4 | 1 |
| 21123164 | 10.1124/dmd.110.036996 | Cytochrome P450 1A2 | 1 |
| 21123164 | 10.1124/dmd.110.036996 | Cytochrome P450 3A5 | 1 |
| 21123164 | 10.1124/dmd.110.036996 | Cytochrome P450 4F3 | 1 |
| 21123164 | 10.1124/dmd.110.036996 | No relevant target | 1 |
| 21123164 | 10.1124/dmd.110.036996 | Plasma | 1 |
| 21123164 | 10.1124/dmd.110.036996 | Liver microsome | 1 |
| 21123164 | 10.1124/dmd.110.036996 | Cytochrome P450 2D6 | 1 |
| 21123164 | 10.1124/dmd.110.036996 | Cytochrome P450 2C19 | 1 |
| 21123164 | 10.1124/dmd.110.036996 | Cytochrome P450 1A1 | 1 |
| 21123164 | 10.1124/dmd.110.036996 | Cytochrome P450 2B6 | 1 |
Data from ChEMBL 36 via Core Engine