Compound Detail
CHEMBL3793161
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CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL3793161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGHMGRXAHIXTBM-TWFJNEQDSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
626.6
MW (Da)
0.92
ALogP
14
HBA
6
HBD
224.1
PSA (Ų)
0.11
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 6.69 | 6.605 | 203.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 203.0 | nM | 6.69 | Antiviral activity against HCV genotype 1b Con1 expressing NS3 protease infected... | 28835346 |
| Hepatitis C virus | EC50 | = | 300.0 | nM | 6.52 | Antiviral activity against HCV infected in HuH7 Clone B cells assessed as inhibi... | 26819659 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26819659 | 10.1021/acsmedchemlett.5b00402 | Hepatitis C virus | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| 26819659 | 10.1021/acsmedchemlett.5b00402 | PBMC | 1 |
| 26819659 | 10.1021/acsmedchemlett.5b00402 | CCRF-CEM | 1 |
| 26819659 | 10.1021/acsmedchemlett.5b00402 | Vero | 1 |
| 26819659 | 10.1021/acsmedchemlett.5b00402 | ADMET | 1 |
| 28835346 | 10.1016/j.bmcl.2017.08.029 | Liver | 1 |
| 28835346 | 10.1016/j.bmcl.2017.08.029 | Hepatitis C virus | 1 |
| 28835346 | 10.1016/j.bmcl.2017.08.029 | Unchecked | 1 |
| 28835346 | 10.1016/j.bmcl.2017.08.029 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine