Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3121322

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3121322
Phase Preclinical
Structure Type MOL
InChI Key DSQJVZCCWLGHTH-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

524.6
MW (Da)
3.71
ALogP
9
HBA
2
HBD
153.0
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H20N6O4S
MW 524.56
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.50

Activity Summary

IC50 7 meas. best 9.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 IC50 9.2 9.2 0.6 1
Phosphatidylinositol 4-kinase alpha
CHEMBL3667
 IC50 9.0 9.0 1.0 1
Unchecked
CHEMBL612545
 IC50 7.6 7.0 25.1 4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.3 7.3 50.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus IC50 = 0.631 nM 9.2 Antiviral activity against Hepatitis C virus genotype 1b expressed in ET cells a... 23944386
Phosphatidylinositol 4-kinase alpha IC50 = 1.0 nM 9.0 Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-pho... 23944386
Unchecked IC50 = 25.12 nM 7.6 Inhibition of PI3Kdelta (1 to 1044)/6xHis-tagged p85 (1 to 724) (unknown origin)... 23944386
Unchecked IC50 = 31.62 nM 7.5 Inhibition of 6xHis-tagged PI4K-beta (13 to 828) 316 to 330 deletion mutant (unk... 23944386
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 50.12 nM 7.3 Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrat... 23944386
Unchecked IC50 = 251.19 nM 6.6 Inhibition of PI3Kalpha (1 to 1068)/6xHis-tagged p85 (1 to 724) (unknown origin)... 23944386
Unchecked IC50 = 501.19 nM 6.3 Inhibition of PI3Kbeta (1 to 1070)/6xHis-tagged p85 (1 to 724) (unknown origin) ... 23944386

Literature References

PubMed DOI Target Context # Activities
23944386 10.1021/jm400781h Unchecked 4
23944386 10.1021/jm400781h Hepatitis C virus 1
23944386 10.1021/jm400781h Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
23944386 10.1021/jm400781h Phosphatidylinositol 4-kinase alpha 1

Data from ChEMBL 36 via Core Engine