Compound Detail
CHEMBL3977398
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc([C@H]3CC[C@H](c4cc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5cc4F)N3c3cc(F)c(N4CCCCC4)c(F)c3)c(F)cc2[nH]1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3977398 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IELDPIIQUCACBU-CNGYLHDYSA-N |
2
Targets
13
Activities
1
Assay Types
12
PK Parameters
4
Publications
0
Known Names
Molecular Properties
987.1
MW (Da)
9.16
ALogP
10
HBA
4
HBD
181.1
PSA (Ų)
0.09
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 13 meas. best 10.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 5A CHEMBL3307224 | EC50 | 10.96 | 10.53 | 0.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 10.92 | 10.25 | 0.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4410.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2880.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 17220.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 48170.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 374.83 | nM | Mus musculus |
| Cmax | 192.48 | nM | Rattus norvegicus |
| Cmax | 1398.02 | nM | Canis lupus familiaris |
| Cmax | 3434.27 | nM | Mus musculus |
| T1/2 | 5.5 | hr | Canis lupus familiaris |
| T1/2 | 5.5 | hr | Mus musculus |
| T1/2 | 6.1 | hr | Mus musculus |
| T1/2 | 5.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 5A | EC50 | = | 0.011 | nM | 10.96 | Inhibition of Hepatitis C virus genotype 1a H77 replicon NS5A Y93C mutant transf... | 27780635 |
| NON-PROTEIN TARGET | EC50 | = | 0.012 | nM | 10.92 | Inhibition of Hepatitis C virus genotype 2a replicon NS5A transfected in human H... | 27780635 |
| Nonstructural protein 5A | EC50 | = | 0.08 | nM | 10.1 | Inhibition of Hepatitis C virus genotype 1a H77 replicon NS5A Y93H mutant transf... | 27780635 |
| NON-PROTEIN TARGET | EC50 | = | 0.096 | nM | 10.02 | Inhibition of Hepatitis C virus genotype 1a H77 replicon NS5A transfected in hum... | 27780635 |
| NON-PROTEIN TARGET | EC50 | = | 0.153 | nM | 9.81 | Inhibition of Hepatitis C virus genotype 1b Con1 replicon NS5A transfected in hu... | 27780635 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27780635 | 10.1016/j.bmcl.2016.10.030 | ADMET | 12 |
| 27780635 | 10.1016/j.bmcl.2016.10.030 | NON-PROTEIN TARGET | 11 |
| 27780635 | 10.1016/j.bmcl.2016.10.030 | Unchecked | 4 |
| 27780635 | 10.1016/j.bmcl.2016.10.030 | Nonstructural protein 5A | 2 |
Data from ChEMBL 36 via Core Engine