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Compound Detail

CHEMBL4206465

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

Basic Information

ChEMBL ID CHEMBL4206465
Phase Preclinical
Structure Type MOL
InChI Key NLTMESNPGKZGSV-CNGYLHDYSA-N
2
Targets
8
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names

Molecular Properties

917.1
MW (Da)
7.45
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 C50H64N10O7
MW 917.12
Aromatic Rings 5
Heavy Atoms 67
NP-Likeness -0.60

Activity Summary

EC50 8 meas. best 9.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Genome polyprotein
CHEMBL5536
 EC50 9.5 9.1267 0.3 6
Nonstructural protein 5A
CHEMBL3307224
 EC50 9.42 9.23 0.4 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 2.0 ng.hr.mL-1 Mus musculus
CL 113.33 mL.min-1.kg-1 Homo sapiens
CL 108.33 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 = 0.316 nM 9.5 Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV geno... 29653491
Genome polyprotein EC50 = 0.382 nM 9.42 Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrea... 29653491
Nonstructural protein 5A EC50 = 0.379 nM 9.42 Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decreas... 29653491
Genome polyprotein EC50 = 0.598 nM 9.22 Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV geno... 29653491
Nonstructural protein 5A EC50 = 0.902 nM 9.04 Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decreas... 29653491
Genome polyprotein EC50 = 0.96 nM 9.02 Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV geno... 29653491
Genome polyprotein EC50 = 1.2 nM 8.92 Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV geno... 29653491
Genome polyprotein EC50 = 2.07 nM 8.68 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