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Compound Detail

CHEMBL4203574

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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(C4CC4)cc3)cc2[nH]1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4203574
Phase Preclinical
Structure Type MOL
InChI Key GRNFGKVKDDYCAJ-UEECLIOXSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

872.1
MW (Da)
8.49
ALogP
9
HBA
4
HBD
177.9
PSA (Ų)
0.10
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 C49H61N9O6
MW 872.08
Aromatic Rings 5
Heavy Atoms 64
NP-Likeness -0.45

Activity Summary

EC50 8 meas. best 10.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nonstructural protein 5A
CHEMBL3307224
 EC50 10.92 10.355 0.0 2
Genome polyprotein
CHEMBL5536
 EC50 10.7 10.4117 0.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nonstructural protein 5A EC50 = 0.012 nM 10.92 Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decreas... 29653491
Genome polyprotein EC50 = 0.02 nM 10.7 Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV geno... 29653491
Genome polyprotein EC50 = 0.02 nM 10.7 Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV geno... 29653491
Genome polyprotein EC50 = 0.023 nM 10.64 Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrea... 29653491
Genome polyprotein EC50 = 0.026 nM 10.59 Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV geno... 29653491
Genome polyprotein EC50 = 0.041 nM 10.39 Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV geno... 29653491
Nonstructural protein 5A EC50 = 0.161 nM 9.79 Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decreas... 29653491
Genome polyprotein EC50 = 0.354 nM 9.45 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 Nonstructural protein 5A 2

Data from ChEMBL 36 via Core Engine