Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3960757

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]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(C(C)(C)C)cc3)cc2[nH]1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3960757
Phase Preclinical
Structure Type MOL
InChI Key NREDIDBJPFQPKQ-UEECLIOXSA-N
3
Targets
20
Activities
1
Assay Types
22
PK Parameters
9
Publications
0
Known Names

Molecular Properties

888.1
MW (Da)
8.91
ALogP
9
HBA
4
HBD
177.9
PSA (Ų)
0.10
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C50H65N9O6
MW 888.13
Aromatic Rings 5
Heavy Atoms 65
NP-Likeness -0.53

Activity Summary

EC50 20 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 11.0 10.35 0.0 7
Genome polyprotein
CHEMBL5536
 EC50 11.0 10.32 0.0 4
Nonstructural protein 5A
CHEMBL3307224
 EC50 10.8 9.9833 0.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 1390.0 ng.hr.mL-1 Mus musculus
AUC 560.0 ng.hr.mL-1 Rattus norvegicus
AUC 13130.0 ng.hr.mL-1 Mus musculus
AUC 1390.0 ng.hr.mL-1 Mus musculus
CL 6.333 mL.min-1.kg-1 Mus musculus
CL 17.67 mL.min-1.kg-1 Rattus norvegicus
CL 6.333 mL.min-1.kg-1 Mus musculus
CL 121.67 mL.min-1.kg-1 Homo sapiens
CL 166.67 mL.min-1.kg-1 Rattus norvegicus
Cmax 67.56 nM Rattus norvegicus
Cmax 304.01 nM Mus musculus
Cmax 301.0 nM Mus musculus
F 11.0 % Mus musculus
F 20.0 % Rattus norvegicus
F 10.6 % Mus musculus
T1/2 2.0 hr Mus musculus
T1/2 4.1 hr Rattus norvegicus
T1/2 2.6 hr Mus musculus
T1/2 2.0 hr Mus musculus
T1/2 2.61 hr Mus musculus
Tmax 1.67 hr Mus musculus
Vd 1.11 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 0.01 nM 11.0 Inhibition of Hepatitis C virus genotype 2b replicon NS5A transfected in human H... 27780635
Genome polyprotein EC50 = 0.01 nM 11.0 Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV geno... 29653491
Genome polyprotein EC50 = 0.013 nM 10.89 Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrea... 29653491
NON-PROTEIN TARGET EC50 = 0.014 nM 10.85 Inhibition of Hepatitis C virus genotype 1b Con1 replicon NS5A transfected in hu... 27780635
NON-PROTEIN TARGET EC50 = 0.014 nM 10.85 Inhibition of Hepatitis C virus genotype 3a replicon NS5A transfected in human H... 27780635
Nonstructural protein 5A EC50 = 0.016 nM 10.8 Inhibition of Hepatitis C virus genotype 1a H77 replicon NS5A Y93C mutant transf... 27780635
NON-PROTEIN TARGET EC50 = 0.027 nM 10.57 Inhibition of Hepatitis C virus genotype 1a H77 replicon NS5A Q30R mutant transf... 27780635
Nonstructural protein 5A EC50 = 0.148 nM 9.83 Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decreas... 29653491
Genome polyprotein EC50 = 0.152 nM 9.82 Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV geno... 29653491
NON-PROTEIN TARGET EC50 = 0.155 nM 9.81 Inhibition of Hepatitis C virus genotype 1a H77 replicon NS5A transfected in hum... 27780635
NON-PROTEIN TARGET EC50 = 0.155 nM 9.81 Inhibition of Hepatitis C virus genotype 2a replicon NS5A transfected in human H... 27780635
Genome polyprotein EC50 = 0.268 nM 9.57 Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrea... 29653491
NON-PROTEIN TARGET EC50 = 0.272 nM 9.56 Inhibition of Hepatitis C virus genotype 1b Con1 replicon NS5A transfected in hu... 27780635
Nonstructural protein 5A EC50 = 0.477 nM 9.32 Inhibition of Hepatitis C virus genotype 1a H77 replicon NS5A Y93H mutant transf... 27780635

Literature References

PubMed DOI Target Context # Activities
27780635 10.1016/j.bmcl.2016.10.030 ADMET 11
29653491 10.1021/acs.jmedchem.8b00082 Mus musculus 11
27780635 10.1016/j.bmcl.2016.10.030 NON-PROTEIN TARGET 10
29653491 10.1021/acs.jmedchem.8b00082 Nonstructural protein 5A 9
29653491 10.1021/acs.jmedchem.8b00082 Genome polyprotein 8
27780635 10.1016/j.bmcl.2016.10.030 Unchecked 5
29653491 10.1021/acs.jmedchem.8b00082 No relevant target 3
27780635 10.1016/j.bmcl.2016.10.030 Nonstructural protein 5A 2
29653491 10.1021/acs.jmedchem.8b00082 ADMET 2

Data from ChEMBL 36 via Core Engine