Compound Detail
CHEMBL4782586
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CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3ncc(OC)c4ccccc34)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL4782586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMVIXFYMFXETKP-GXKBVLJQSA-N |
1
Targets
6
Activities
2
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
768.0
MW (Da)
4.37
ALogP
10
HBA
3
HBD
182.3
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.82
IC50 1 meas. best 9.8
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1433 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.16 | nM | 9.8 | Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty... | 33226226 |
| Unchecked | EC50 | = | 1.5 | nM | 8.82 | Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty... | 33226226 |
| Unchecked | EC50 | = | 2.2 | nM | 8.66 | Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty... | 33226226 |
| Unchecked | EC50 | = | 5.1 | nM | 8.29 | Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty... | 33226226 |
| Unchecked | EC50 | = | 12.6 | nM | 7.9 | Inhibition of recombinant full length NS3/4A R155K mutant protease in Hepatitis ... | 33226226 |
| Unchecked | EC50 | = | 18.0 | nM | 7.75 | Inhibition of recombinant full length NS3/4A D168V mutant protease in Hepatitis ... | 33226226 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33226226 | 10.1021/acs.jmedchem.0c01296 | Unchecked | 6 |
| 33226226 | 10.1021/acs.jmedchem.0c01296 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine