Compound Detail
CHEMBL3661087
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COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1Cl
Basic Information
| ChEMBL ID | CHEMBL3661087 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYPMUUHUNIGEOB-OTVJIGPHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
784.4
MW (Da)
5.99
ALogP
10
HBA
2
HBD
156.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NS3 CHEMBL1293269 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | Ki | 9.52 | 9.52 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NS3 | Ki | = | 0.3 | nM | 9.52 | Inhibition Assay: The inhibition of full-length hepatitis C NS3 protease enzyme ... | - |
| Hepatitis C virus serine protease, NS3/NS4A | Ki | = | 0.3 | nM | 9.52 | Enzymatic Assay: The aim of this in vitro assay was to measure the inhibition of... | - |
Data from ChEMBL 36 via Core Engine