Compound Detail
CHEMBL4776606
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[2H]C([2H])([2H])Oc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N3C2)c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL4776606 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDZTYTZRNGZQAA-ZJDSXQONSA-N |
| Parent Compound | CHEMBL4799494 |
| Active Moiety | CHEMBL4799494 |
1
Targets
6
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
821.9
MW (Da)
4.91
ALogP
10
HBA
3
HBD
182.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 9.4 | 8.96 | 0.4 | 6 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 0.4 | nM | 9.4 | Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty... | 33226226 |
| Unchecked | EC50 | = | 0.5 | nM | 9.3 | Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty... | 33226226 |
| Unchecked | EC50 | = | 0.6 | nM | 9.22 | Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty... | 33226226 |
| Unchecked | EC50 | = | 1.6 | nM | 8.8 | Inhibition of recombinant full length NS3/4A R155K mutant protease in Hepatitis ... | 33226226 |
| Unchecked | EC50 | = | 2.3 | nM | 8.64 | Inhibition of recombinant full length NS3/4A D168V mutant protease in Hepatitis ... | 33226226 |
| Unchecked | EC50 | = | 4.0 | nM | 8.4 | Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty... | 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