Compound Detail
CHEMBL4211655
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C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCOc1ccc3ccc2cc3c1)C(=O)NS(=O)(=O)C1CC1
Basic Information
| ChEMBL ID | CHEMBL4211655 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOAMSTDXGATQAD-QUUVPDOLSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
724.9
MW (Da)
3.66
ALogP
9
HBA
3
HBD
169.4
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NS3 CHEMBL1293269 | EC50 | 8.15 | 8.02 | 7.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3667 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NS3 | EC50 | = | 7.0 | nM | 8.15 | Inhibition of HCV genotype 1b Con1 NS3 protease infected in human HuH7 replicon ... | 29162454 |
| NS3 | EC50 | = | 13.0 | nM | 7.89 | Inhibition of HCV genotype 1a H77 NS3 protease infected in human HuH7 replicon c... | 29162454 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29162454 | 10.1016/j.bmcl.2017.11.005 | NS3 | 2 |
| 29162454 | 10.1016/j.bmcl.2017.11.005 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine