Compound Detail
CHEMBL3120480
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C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(CCS(C)(=O)=O)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
Basic Information
| ChEMBL ID | CHEMBL3120480 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNPVDMKKTBSQIX-PRCZGDHOSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
981.2
MW (Da)
4.71
ALogP
13
HBA
3
HBD
219.7
PSA (Ų)
0.25
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 10.7 | 9.495 | 0.0 | 2 |
| NS3 protease CHEMBL4296325 | IC50 | 9.68 | 8.7675 | 0.2 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.02 | nM | 10.7 | Inhibition of Hepatitis C virus genotype 1b NS3/4A protease assessed as substrat... | 24900818 |
| NS3 protease | IC50 | = | 0.21 | nM | 9.68 | Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assesse... | 24900818 |
| NS3 protease | IC50 | = | 2.1 | nM | 8.68 | Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assesse... | 24900818 |
| NS3 protease | IC50 | = | 3.76 | nM | 8.43 | Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assesse... | 24900818 |
| Unchecked | IC50 | = | 5.18 | nM | 8.29 | Inhibition of Hepatitis C virus genotype 3a NS3/4A protease assessed as substrat... | 24900818 |
| NS3 protease | IC50 | = | 5.21 | nM | 8.28 | Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assesse... | 24900818 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900818 | 10.1021/ml400466p | NS3 protease | 4 |
| 24900818 | 10.1021/ml400466p | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine