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Compound Detail

CHEMBL3915742

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COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc([C@H]3CC[C@H](c4ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)N3c3cc(F)c(N4CCCCC4)c(F)c3)ccc2[nH]1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3915742
Phase Preclinical
Structure Type MOL
InChI Key HJCNWJOJPGJAGF-CNGYLHDYSA-N
3
Targets
22
Activities
1
Assay Types
14
PK Parameters
9
Publications
0
Known Names

Molecular Properties

951.1
MW (Da)
8.88
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

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C51H64F2N10O6
MW 951.13
Aromatic Rings 5
Heavy Atoms 69
NP-Likeness -0.60

Activity Summary

EC50 22 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 11.0 10.376 0.0 5
Genome polyprotein
CHEMBL5536
 EC50 10.89 10.255 0.0 2
Nonstructural protein 5A
CHEMBL3307224
 EC50 10.77 9.9667 0.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 1800.0 ng.hr.mL-1 Mus musculus
AUC 30.0 ng.hr.mL-1 Rattus norvegicus
AUC 9250.0 ng.hr.mL-1 Mus musculus
AUC 1230.0 ng.hr.mL-1 Canis lupus familiaris
AUC 1790.0 ng.hr.mL-1 Mus musculus
CL 175.0 mL.min-1.kg-1 Homo sapiens
CL 186.67 mL.min-1.kg-1 Rattus norvegicus
Cmax 231.3 nM Mus musculus
Cmax 52.57 nM Rattus norvegicus
Cmax 977.78 nM Mus musculus
Cmax 210.28 nM Canis lupus familiaris
T1/2 3.2 hr Mus musculus
T1/2 2.8 hr Canis lupus familiaris
T1/2 3.9 hr 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 1a H77 replicon NS5A M28T mutant transf... 27780635
NON-PROTEIN TARGET EC50 = 0.013 nM 10.89 Inhibition of Hepatitis C virus genotype 2a replicon NS5A transfected in human H... 27780635
Genome polyprotein EC50 = 0.013 nM 10.89 Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV geno... 29653491
Nonstructural protein 5A EC50 = 0.017 nM 10.77 Inhibition of Hepatitis C virus genotype 1a H77 replicon NS5A Y93C mutant transf... 27780635
NON-PROTEIN TARGET EC50 = 0.025 nM 10.6 Inhibition of Hepatitis C virus genotype 1a H77 replicon NS5A Q30R mutant transf... 27780635
Nonstructural protein 5A EC50 = 0.151 nM 9.82 Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decreas... 29653491
NON-PROTEIN TARGET EC50 = 0.154 nM 9.81 Inhibition of Hepatitis C virus genotype 1a H77 replicon NS5A transfected in hum... 27780635
Genome polyprotein EC50 = 0.241 nM 9.62 Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrea... 29653491
NON-PROTEIN TARGET EC50 = 0.261 nM 9.58 Inhibition of Hepatitis C virus genotype 1b Con1 replicon NS5A transfected in hu... 27780635
Nonstructural protein 5A EC50 = 0.491 nM 9.31 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 NON-PROTEIN TARGET 11
27780635 10.1016/j.bmcl.2016.10.030 ADMET 11
29653491 10.1021/acs.jmedchem.8b00082 Nonstructural protein 5A 10
29653491 10.1021/acs.jmedchem.8b00082 Genome polyprotein 7
27780635 10.1016/j.bmcl.2016.10.030 Unchecked 4
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
29653491 10.1021/acs.jmedchem.8b00082 Mus musculus 1

Data from ChEMBL 36 via Core Engine