Compound Detail
CHEMBL1087567
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O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)c1cscn1)c1ccc2c(c1)nc(-c1ccco1)n2C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL1087567 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSBJJPNRCHZCEH-VWLOTQADSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
551.7
MW (Da)
7.16
ALogP
7
HBA
3
HBD
109.0
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.77
IC50 2 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Nonstructural protein 5A CHEMBL3307224 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.77 | 5.62 | 1700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | IC50 | = | 80.0 | nM | 7.1 | Inhibition of HCV 1b NS5Bdelta21 polymerase assessed as [3H]UTP incorporated int... | 20185309 |
| Nonstructural protein 5A | IC50 | = | 300.0 | nM | 6.52 | Binding affinity to HCV NS5A polymerase | 30639895 |
| Hepatitis C virus | EC50 | = | 1700.0 | nM | 5.77 | Antiviral activity against HCV | 30639895 |
| Hepatitis C virus | EC50 | = | 3400.0 | nM | 5.47 | Antiviral activity against HCV1b in human Huh7 cells assessed as reduction of vi... | 20185309 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20185309 | 10.1016/j.bmcl.2010.02.003 | Hepatitis C virus | 2 |
| 20185309 | 10.1016/j.bmcl.2010.02.003 | ADMET | 1 |
| 30639895 | 10.1016/j.ejmech.2018.12.045 | Hepatitis C virus | 1 |
| 30639895 | 10.1016/j.ejmech.2018.12.045 | Nonstructural protein 5A | 1 |
Data from ChEMBL 36 via Core Engine