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Compound Detail

CHEMBL4208591

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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(N4CCC(c5ccccc5)CC4)cc3)cc2[nH]1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4208591
Phase Preclinical
Structure Type MOL
InChI Key WRQXJHSPVKHRCR-KQTWMWABSA-N
2
Targets
9
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names

Molecular Properties

991.2
MW (Da)
9.99
ALogP
10
HBA
4
HBD
181.1
PSA (Ų)
0.09
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C57H70N10O6
MW 991.25
Aromatic Rings 6
Heavy Atoms 73
NP-Likeness -0.53

Activity Summary

EC50 9 meas. best 9.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Genome polyprotein
CHEMBL5536
 EC50 9.61 9.3314 0.2 7
Nonstructural protein 5A
CHEMBL3307224
 EC50 9.49 9.155 0.3 2

Pharmacokinetic Data

Parameter Value Units Species
AUC - - Mus musculus
CL 25.0 mL.min-1.kg-1 Homo sapiens
CL 46.67 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 = 0.243 nM 9.61 Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV geno... 29653491
Genome polyprotein EC50 = 0.325 nM 9.49 Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrea... 29653491
Nonstructural protein 5A EC50 = 0.324 nM 9.49 Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decreas... 29653491
Genome polyprotein EC50 = 0.402 nM 9.4 Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV geno... 29653491
Genome polyprotein EC50 = 0.452 nM 9.35 Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV geno... 29653491
Genome polyprotein EC50 = 0.468 nM 9.33 Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV geno... 29653491
Genome polyprotein EC50 = 0.481 nM 9.32 Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV geno... 29653491
Genome polyprotein EC50 = 1.51 nM 8.82 Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrea... 29653491
Nonstructural protein 5A EC50 = 1.51 nM 8.82 Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decreas... 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
29653491 10.1021/acs.jmedchem.8b00082 No relevant target 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