Compound Detail
CHEMBL3356707
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C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)Nc1ccccc1C(=O)NS(=O)(=O)CCCC=C)c1ccc(Oc2cc(OC)nc(-c3ccccc3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL3356707 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UEMQPCHQAQZIOF-VQIIKMDRSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
855.0
MW (Da)
7.80
ALogP
11
HBA
4
HBD
204.0
PSA (Ų)
0.04
QED
3
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | Ki | 6.64 | 6.64 | 230.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 60.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 0.3833 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus serine protease, NS3/NS4A | Ki | = | 230.0 | nM | 6.64 | Inhibition of HCV genotype 1a NS3/4A protease using Ac-DED(Edans)EEAbu-psi[COO]A... | 25456385 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25456385 | 10.1016/j.bmc.2014.10.010 | Liver microsome | 2 |
| 25456385 | 10.1016/j.bmc.2014.10.010 | No relevant target | 1 |
| 25456385 | 10.1016/j.bmc.2014.10.010 | Hepatitis C virus serine protease, NS3/NS4A | 1 |
| 25456385 | 10.1016/j.bmc.2014.10.010 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine