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Compound Detail

CHEMBL437589

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CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(C#N)ccc3N2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL437589
Phase Preclinical
Structure Type MOL
InChI Key HQMUNBZPLSZDOD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

469.6
MW (Da)
3.16
ALogP
9
HBA
2
HBD
137.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N5O4S2
MW 469.55
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.60

Activity Summary

IC50 1 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 IC50 6.15 6.15 710.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.16 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus IC50 = 710.0 nM 6.15 Inhibition of HCV 1b NS5B polymerase 18242088

Literature References

PubMed DOI Target Context # Activities
18242088 10.1016/j.bmcl.2008.01.007 Hepatitis C virus 1
18242088 10.1016/j.bmcl.2008.01.007 Liver microsomes 1

Data from ChEMBL 36 via Core Engine