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

CHEMBL3121311

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(-c4ccccc4C)c(=O)c3c2)cc1S(=O)(=O)Nc1ccc(F)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3121311
Phase Preclinical
Structure Type MOL
InChI Key HSNVRQXJCBRZAG-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

549.6
MW (Da)
4.43
ALogP
8
HBA
2
HBD
129.2
PSA (Ų)
0.32
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 C27H21F2N5O4S
MW 549.56
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -1.61

Activity Summary

IC50 7 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 IC50 8.6 8.6 2.5 1
Phosphatidylinositol 4-kinase alpha
CHEMBL3667
 IC50 8.0 8.0 10.0 1
Unchecked
CHEMBL612545
 IC50 6.7 6.25 199.5 4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.5 6.5 316.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus IC50 = 2.512 nM 8.6 Antiviral activity against Hepatitis C virus genotype 1b expressed in ET cells a... 23944386
Phosphatidylinositol 4-kinase alpha IC50 = 10.0 nM 8.0 Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-pho... 23944386
Unchecked IC50 = 199.53 nM 6.7 Inhibition of PI3Kdelta (1 to 1044)/6xHis-tagged p85 (1 to 724) (unknown origin)... 23944386
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 316.23 nM 6.5 Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrat... 23944386
Unchecked IC50 = 316.23 nM 6.5 Inhibition of PI3Kalpha (1 to 1068)/6xHis-tagged p85 (1 to 724) (unknown origin)... 23944386
Unchecked IC50 = 794.33 nM 6.1 Inhibition of 6xHis-tagged PI4K-beta (13 to 828) 316 to 330 deletion mutant (unk... 23944386
Unchecked IC50 = 1995.26 nM 5.7 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