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Compound Detail

CHEMBL3121846

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COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3)cc2[nH]1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3121846
Phase Preclinical
Structure Type MOL
InChI Key HLHRGFXCQOVVLR-ZYADHFCISA-N
2
Targets
11
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

762.9
MW (Da)
6.86
ALogP
8
HBA
4
HBD
174.6
PSA (Ų)
0.12
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H50N8O6
MW 762.91
Aromatic Rings 5
Heavy Atoms 56
NP-Likeness -0.49

Activity Summary

EC50 11 meas. best 10.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 10.92 9.64 0.0 4
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 10.66 9.4533 0.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 0.012 nM 10.92 Antiviral activity against Hepatitis C virus genotype 1b infected in human Huh-5... 25577041
NON-PROTEIN TARGET EC50 = 0.022 nM 10.66 Inhibition of Hepatitis C virus genotype 1b Con1 replicon NS5A transfected in hu... 27780635
NON-PROTEIN TARGET EC50 = 0.06 nM 10.22 Inhibition of Hepatitis C virus genotype 2b replicon NS5A transfected in human H... 27780635
NON-PROTEIN TARGET EC50 = 0.062 nM 10.21 Inhibition of Hepatitis C virus genotype 4a replicon NS5A transfected in human H... 27780635
NON-PROTEIN TARGET EC50 = 0.272 nM 9.56 Inhibition of Hepatitis C virus genotype 1a H77 replicon NS5A transfected in hum... 27780635
Hepatitis C virus EC50 = 0.5 nM 9.3 Antiviral activity against HCV genotype 1a H77 infected in human HuH7 cells asse... 24320933
Hepatitis C virus EC50 = 0.55 nM 9.26 Antiviral activity against Hepatitis C virus genotype 1a infected in W11.8 cells... 25577041
Hepatitis C virus EC50 = 0.83 nM 9.08 Antiviral activity against HCV 30639895
NON-PROTEIN TARGET EC50 = 1.12 nM 8.95 Inhibition of Hepatitis C virus genotype 3a replicon NS5A transfected in human H... 27780635
NON-PROTEIN TARGET EC50 = 75.5 nM 7.12 Inhibition of Hepatitis C virus genotype 2a replicon NS5A transfected in human H... 27780635

Literature References

PubMed DOI Target Context # Activities
27780635 10.1016/j.bmcl.2016.10.030 NON-PROTEIN TARGET 7
24320933 10.1021/jm401499g Hepatitis C virus 2
25577041 10.1016/j.bmcl.2014.12.045 Hepatitis C virus 2
25577041 10.1016/j.bmcl.2014.12.045 ADMET 1
30639895 10.1016/j.ejmech.2018.12.045 Hepatitis C virus 1

Data from ChEMBL 36 via Core Engine