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Compound Detail

CHEMBL401825

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CC(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL401825
Phase Preclinical
Structure Type MOL
InChI Key UNKTYNIAIAATDF-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
28
PK Parameters
20
Publications
0
Known Names

Molecular Properties

537.6
MW (Da)
2.47
ALogP
10
HBA
3
HBD
159.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N5O6S3
MW 537.65
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.47

Activity Summary

EC50 5 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 8.3 8.3 5.0 5

Pharmacokinetic Data

Parameter Value Units Species
AUC 30.0 ng.hr.mL-1 Macaca fascicularis
AUC 1334.0 ng.hr.mL-1 Macaca fascicularis
AUC 124.0 ng.hr.mL-1 Macaca fascicularis
AUC 10543.0 ng.hr.mL-1 Macaca fascicularis
AUC 27.0 ng/ml Rattus norvegicus
AUC 3631.0 ng/ml Rattus norvegicus
AUC 30.0 ng.hr.mL-1 Macaca fascicularis
AUC 1334.0 ng.hr.mL-1 Macaca fascicularis
CL 13.7 mL.min-1.kg-1 Macaca fascicularis
CL 9.0 mL.min-1.kg-1 Macaca fascicularis
CL 13.8 mL.min-1.kg-1 Rattus norvegicus
CL 14.0 mL.min-1.kg-1 Macaca fascicularis
Cmax 7.068 nM Macaca fascicularis
F 2.0 % Macaca fascicularis
F 1.0 % Macaca fascicularis
F 2.0 % Macaca fascicularis
F 1.0 % Rattus norvegicus
F 2.0 % Macaca fascicularis
F 2.0 % Macaca fascicularis
T1/2 1.0 hr Homo sapiens
T1/2 1.0 hr Macaca mulatta
T1/2 1.0 hr Homo sapiens
T1/2 1.0 hr Macaca mulatta
T1/2 1.0 hr Homo sapiens
T1/2 1.0 hr Macaca fascicularis
T1/2 1.0 hr Homo sapiens
T1/2 1.0 hr Homo sapiens
Tmax 6.3 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 5.0 nM 8.3 Antiviral activity against HCV 1b replicon in human Huh7/C24 cells after 72 hrs 18442904
Hepatitis C virus EC50 = 5.0 nM 8.3 Antiviral activity against HCV 1b in human Huh7/C24 cells after 72 hrs by replic... 18457949
Hepatitis C virus EC50 = 5.0 nM 8.3 Antiviral activity against HCV 1b in human Huh7/C24 cells after 72 hrs by replic... 18487044
Hepatitis C virus EC50 = 5.0 nM 8.3 Antiviral activity against HCV 1b BK delta21 in Huh7/C24 cells after 72 hrs by r... 18662878
Hepatitis C virus EC50 = 5.0 nM 8.3 Antiviral activity against HCV 1b infected in human Huh7/C24 cells after 72 hrs ... 18796353

Literature References

PubMed DOI Target Context # Activities
18442904 10.1016/j.bmcl.2008.04.005 Cynomolgus monkey 8
18457949 10.1016/j.bmcl.2008.02.072 Nucleic Acid 7
18457949 10.1016/j.bmcl.2008.02.072 Cynomolgus monkey 6
18457949 10.1016/j.bmcl.2008.02.072 Rattus norvegicus 5
18487044 10.1016/j.bmcl.2008.04.066 Cynomolgus monkey 4
18487044 10.1016/j.bmcl.2008.04.066 ADMET 3
18487044 10.1016/j.bmcl.2008.04.066 Liver microsomes 2
18457949 10.1016/j.bmcl.2008.02.072 ADMET 2
18457949 10.1016/j.bmcl.2008.02.072 Hepatitis C virus 2
18442904 10.1016/j.bmcl.2008.04.005 Hepatitis C virus 2
18796353 10.1016/j.bmcl.2008.08.094 Hepatitis C virus 2
18457949 10.1016/j.bmcl.2008.02.072 Caco-2 2
18662878 10.1016/j.bmcl.2008.07.014 Hepatitis C virus 2
18442904 10.1016/j.bmcl.2008.04.005 Caco-2 2
18442904 10.1016/j.bmcl.2008.04.005 ADMET 2
18487044 10.1016/j.bmcl.2008.04.066 Hepatitis C virus 2
18457949 10.1016/j.bmcl.2008.02.072 Unchecked 1
18796353 10.1016/j.bmcl.2008.08.094 Caco-2 1
18442904 10.1016/j.bmcl.2008.04.005 Nucleic Acid 1
18442904 10.1016/j.bmcl.2008.04.005 No relevant target 1

Data from ChEMBL 36 via Core Engine