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Compound Detail

CHEMBL4202982

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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(N4CCOCC4)c(F)c3)cc2[nH]1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4202982
Phase Preclinical
Structure Type MOL
InChI Key HQVIKGUAJCNEES-NBMHYIHFSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

935.1
MW (Da)
7.59
ALogP
11
HBA
4
HBD
190.3
PSA (Ų)
0.10
QED
3
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C50H63FN10O7
MW 935.11
Aromatic Rings 5
Heavy Atoms 68
NP-Likeness -0.72

Activity Summary

EC50 8 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Genome polyprotein
CHEMBL5536
 EC50 9.77 9.52 0.2 6
Nonstructural protein 5A
CHEMBL3307224
 EC50 9.72 9.52 0.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Genome polyprotein EC50 = 0.17 nM 9.77 Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV geno... 29653491
Nonstructural protein 5A EC50 = 0.189 nM 9.72 Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decreas... 29653491
Genome polyprotein EC50 = 0.196 nM 9.71 Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrea... 29653491
Genome polyprotein EC50 = 0.229 nM 9.64 Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV geno... 29653491
Genome polyprotein EC50 = 0.307 nM 9.51 Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV geno... 29653491
Genome polyprotein EC50 = 0.355 nM 9.45 Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV geno... 29653491
Nonstructural protein 5A EC50 = 0.474 nM 9.32 Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decreas... 29653491
Genome polyprotein EC50 = 0.915 nM 9.04 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