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Compound Detail

CHEMBL1940641

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CC(=O)Oc1ccccc1C(=O)Nc1ncc(Cl)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1940641
Phase Preclinical
Structure Type MOL
InChI Key BVLLRNZKAURPNA-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
16
PK Parameters
5
Publications
0
Known Names

Molecular Properties

296.7
MW (Da)
2.97
ALogP
5
HBA
1
HBD
68.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H9ClN2O3S
MW 296.74
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.45

Activity Summary

EC50 2 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 6.64 6.52 230.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 19400.0 ng.hr.mL-1 Rattus norvegicus
AUC 3480.0 ng.hr.mL-1 Rattus norvegicus
AUC 10040.0 ng.hr.mL-1 Rattus norvegicus
AUC 130.0 ng.hr.mL-1 Rattus norvegicus
Cmax 340.37 nM Rattus norvegicus
Cmax 58300.2 nM Rattus norvegicus
Cmax 33632.14 nM Rattus norvegicus
Cmax 7009.5 nM Rattus norvegicus
F 1.0 % Rattus norvegicus
F - % Rattus norvegicus
T1/2 3.0 hr Rattus norvegicus
T1/2 0.67 hr Rattus norvegicus
T1/2 2.5 hr Rattus norvegicus
T1/2 6.14 hr Rattus norvegicus
Tmax 0.25 hr Rattus norvegicus
Tmax 0.25 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 230.0 nM 6.64 Antiviral activity against HCV genotype 1b infected in Ava5 cells assessed as in... 22059983
Hepatitis C virus EC50 = 400.0 nM 6.4 Antiviral activity against HCV genotype 1a infected in Huh7.5 cells assessed as ... 22059983

Literature References

PubMed DOI Target Context # Activities
27750149 10.1016/j.ejmech.2016.09.080 Rattus norvegicus 17
22059983 10.1021/jm201264t Hepatitis C virus 4
27750149 10.1016/j.ejmech.2016.09.080 Plasma 4
22059983 10.1021/jm201264t Unchecked 2
22059983 10.1021/jm201264t ADMET 2

Data from ChEMBL 36 via Core Engine