Compound Detail
CHEMBL3356701
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CCC[C@H](NC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
Basic Information
| ChEMBL ID | CHEMBL3356701 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBAWEDCPNXPBQM-DXXZLHHHSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
679.9
MW (Da)
2.45
ALogP
8
HBA
4
HBD
179.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.46
Ki 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | Ki | 7.4 | 7.4 | 40.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 6.46 | 6.46 | 350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A | Ki | = | 40.0 | nM | 7.4 | Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]A... | 25456385 |
| Hepatitis C virus | EC50 | = | 350.0 | nM | 6.46 | Antiviral activity against HCV genotype 1a | 25456385 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25456385 | 10.1016/j.bmc.2014.10.010 | Hepatitis C virus serine protease, NS3/NS4A | 1 |
| 25456385 | 10.1016/j.bmc.2014.10.010 | Hepatitis C virus | 1 |
Data from ChEMBL 36 via Core Engine