Compound Detail
CHEMBL4476378
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)N1[C@H](c2ncc(-c3ccc4c(c3)-c3ccc(-c5cnc([C@@H]6C[C@@H]7CCC[C@@H]7N6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)cc3-4)[nH]2)C[C@@H]2CCC[C@@H]21)[C@@H](C)OC
Basic Information
| ChEMBL ID | CHEMBL4476378 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJGLLJHUBRGNEG-KDDSMZEWSA-N |
1
Targets
6
Activities
1
Assay Types
30
PK Parameters
2
Publications
0
Known Names
Molecular Properties
849.0
MW (Da)
6.52
ALogP
10
HBA
4
HBD
193.1
PSA (Ų)
0.11
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 10.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nonstructural protein 5A CHEMBL3307224 | EC50 | 10.69 | 9.9367 | 0.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1070.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1099.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2486.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2550.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 498.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 501.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 178.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 216.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3137.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 3181.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 593.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 633.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 15.4 | mL.min-1.kg-1 | Mus musculus |
| CL | 33.8 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.3 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 596.0 | nM | Mus musculus |
| Cmax | 37.69 | nM | Rattus norvegicus |
| Cmax | 116.61 | nM | Canis lupus familiaris |
| F | 46.0 | % | Mus musculus |
| F | 9.0 | % | Rattus norvegicus |
| F | 20.0 | % | Canis lupus familiaris |
| T1/2 | 1.7 | hr | Mus musculus |
| T1/2 | 1.7 | hr | Mus musculus |
| T1/2 | 1.5 | hr | Rattus norvegicus |
| T1/2 | 4.8 | hr | Rattus norvegicus |
| T1/2 | 5.2 | hr | Canis lupus familiaris |
| T1/2 | 6.0 | hr | Canis lupus familiaris |
| Tmax | 2.0 | hr | Mus musculus |
| Tmax | 2.0 | hr | Rattus norvegicus |
| Tmax | 4.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nonstructural protein 5A | EC50 | = | 0.0202 | nM | 10.69 | Inhibition of NS5A in HCV genotype 3a con infected in HuH-Lcu-Neo cells assessed... | 32202782 |
| Nonstructural protein 5A | EC50 | = | 0.1145 | nM | 9.94 | Inhibition of NS5A in HCV genotype 2a con infected in HuH-Lcu-Neo cells assessed... | 32202782 |
| Nonstructural protein 5A | EC50 | = | 0.6645 | nM | 9.18 | Inhibition of NS5A in patient-derived HCV genotype 2a infected in HuH-Lcu-Neo ce... | 32202782 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32202782 | 10.1021/acs.jmedchem.9b02176 | ADMET | 33 |
| 32202782 | 10.1021/acs.jmedchem.9b02176 | Nonstructural protein 5A | 18 |
Data from ChEMBL 36 via Core Engine