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Compound Detail

CHEMBL4208073

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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(N4CCCCC4)c(F)c3)cc2[nH]1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4208073
Phase Preclinical
Structure Type MOL
InChI Key LAOZJXLKWOJSFL-PSVUFWHMSA-N
2
Targets
8
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names

Molecular Properties

933.1
MW (Da)
8.74
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 C51H65FN10O6
MW 933.14
Aromatic Rings 5
Heavy Atoms 68
NP-Likeness -0.65

Activity Summary

EC50 8 meas. best 10.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Genome polyprotein
CHEMBL5536
 EC50 10.77 10.3217 0.0 6
Nonstructural protein 5A
CHEMBL3307224
 EC50 10.74 10.22 0.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 2000.0 ng.hr.mL-1 Mus musculus
CL 140.0 mL.min-1.kg-1 Homo sapiens
CL 161.67 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Genome polyprotein EC50 = 0.017 nM 10.77 Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV geno... 29653491
Nonstructural protein 5A EC50 = 0.018 nM 10.74 Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decreas... 29653491
Genome polyprotein EC50 = 0.029 nM 10.54 Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrea... 29653491
Genome polyprotein EC50 = 0.03 nM 10.52 Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV geno... 29653491
Genome polyprotein EC50 = 0.044 nM 10.36 Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV geno... 29653491
Genome polyprotein EC50 = 0.048 nM 10.32 Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV geno... 29653491
Nonstructural protein 5A EC50 = 0.199 nM 9.7 Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decreas... 29653491
Genome polyprotein EC50 = 0.383 nM 9.42 Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrea... 29653491

Literature References

PubMed DOI Target Context # Activities
29653491 10.1021/acs.jmedchem.8b00082 Genome polyprotein 7
29653491 10.1021/acs.jmedchem.8b00082 No relevant target 3
29653491 10.1021/acs.jmedchem.8b00082 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