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Compound Detail

CHEMBL3891600

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COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(Cl)c([C@H]3CC[C@H](c4ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4Cl)N3c3ccc(C(C)(C)C)cc3)ccc2[nH]1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3891600
Phase Preclinical
Structure Type MOL
InChI Key NNSZIOMKYJFGPX-KNRXDVDISA-N
1
Targets
9
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

957.0
MW (Da)
10.21
ALogP
9
HBA
4
HBD
177.9
PSA (Ų)
0.10
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C50H63Cl2N9O6
MW 957.02
Aromatic Rings 5
Heavy Atoms 67
NP-Likeness -0.48

Activity Summary

EC50 9 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 11.0 9.8944 0.0 9

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 4a replicon NS5A transfected in human H... 27780635
NON-PROTEIN TARGET EC50 = 0.013 nM 10.89 Inhibition of Hepatitis C virus genotype 1b Con1 replicon NS5A transfected in hu... 27780635
NON-PROTEIN TARGET EC50 = 0.034 nM 10.47 Inhibition of Hepatitis C virus genotype 1a H77 replicon NS5A transfected in hum... 27780635
NON-PROTEIN TARGET EC50 = 0.037 nM 10.43 Inhibition of Hepatitis C virus genotype 3a replicon NS5A transfected in human H... 27780635
NON-PROTEIN TARGET EC50 = 0.038 nM 10.42 Inhibition of Hepatitis C virus genotype 2b replicon NS5A transfected in human H... 27780635
NON-PROTEIN TARGET EC50 = 0.59 nM 9.23 Inhibition of Hepatitis C virus genotype 6a replicon NS5A transfected in human H... 27780635
NON-PROTEIN TARGET EC50 = 0.731 nM 9.14 Inhibition of Hepatitis C virus genotype 1b Con1 replicon NS5A transfected in hu... 27780635
NON-PROTEIN TARGET EC50 = 1.828 nM 8.74 Inhibition of Hepatitis C virus genotype 2a replicon NS5A transfected in human H... 27780635
NON-PROTEIN TARGET EC50 = 1.851 nM 8.73 Inhibition of Hepatitis C virus genotype 1a H77 replicon NS5A transfected in hum... 27780635

Literature References

PubMed DOI Target Context # Activities
27780635 10.1016/j.bmcl.2016.10.030 NON-PROTEIN TARGET 9

Data from ChEMBL 36 via Core Engine