Compound Detail
CHEMBL4215939
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C=Cc1cc2cc([C@]3(OC)C[C@@H](C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C=C)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3)ccc2cc1OC
Basic Information
| ChEMBL ID | CHEMBL4215939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYHJWBSORSLLCG-JBVBFKAPSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
752.9
MW (Da)
4.54
ALogP
9
HBA
3
HBD
169.4
PSA (Ų)
0.26
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NS3 CHEMBL1293269 | EC50 | 7.3 | 7.3 | 50.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.6 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NS3 | EC50 | = | 50.0 | nM | 7.3 | Inhibition of HCV genotype 1b Con1 NS3 protease infected in human HuH7 replicon ... | 29162454 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29162454 | 10.1016/j.bmcl.2017.11.005 | NS3 | 1 |
| 29162454 | 10.1016/j.bmcl.2017.11.005 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine