Compound Detail
CHEMBL3917933
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COCc1c(-c2ccc(-c3ccc4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4c3COC)cc2)ccc2[nH]c([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)nc12
Basic Information
| ChEMBL ID | CHEMBL3917933 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XAISSAACYRHIHL-ZQWQDMLBSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
851.0
MW (Da)
7.15
ALogP
10
HBA
4
HBD
193.1
PSA (Ų)
0.09
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 9.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 9.71 | 8.496 | 0.2 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 0.193 | nM | 9.71 | Inhibition of Hepatitis C virus genotype 1b Con1 replicon NS5A transfected in hu... | 27780635 |
| NON-PROTEIN TARGET | EC50 | = | 1.18 | nM | 8.93 | Inhibition of Hepatitis C virus genotype 1a H77 replicon NS5A transfected in hum... | 27780635 |
| NON-PROTEIN TARGET | EC50 | = | 1.19 | nM | 8.92 | Inhibition of Hepatitis C virus genotype 4a replicon NS5A transfected in human H... | 27780635 |
| NON-PROTEIN TARGET | EC50 | = | 15.5 | nM | 7.81 | Inhibition of Hepatitis C virus genotype 3a replicon NS5A transfected in human H... | 27780635 |
| NON-PROTEIN TARGET | EC50 | = | 77.5 | nM | 7.11 | Inhibition of Hepatitis C virus genotype 2b replicon NS5A transfected in human H... | 27780635 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27780635 | 10.1016/j.bmcl.2016.10.030 | NON-PROTEIN TARGET | 7 |
Data from ChEMBL 36 via Core Engine