Compound Detail
CHEMBL4211245
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COC(=O)N1CCCOc2cc3cc(ccc3cc2OC)[C@]2(OC)C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C3CC3)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OCC1
Basic Information
| ChEMBL ID | CHEMBL4211245 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOWPHUBXGVKBFH-VJWLJVAUSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
842.0
MW (Da)
3.18
ALogP
12
HBA
3
HBD
208.2
PSA (Ų)
0.35
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NS3 CHEMBL1293269 | EC50 | 8.4 | 8.075 | 4.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NS3 | EC50 | = | 4.0 | nM | 8.4 | Inhibition of HCV genotype 1a H77 NS3 protease infected in human HuH7 replicon c... | 29162454 |
| NS3 | EC50 | = | 18.0 | nM | 7.75 | 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 | 2 |
| 29162454 | 10.1016/j.bmcl.2017.11.005 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine