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Compound Detail

CHEMBL3121331

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COc1ncc(-c2cc3cc(-c4ccccc4)c(N)nc3cn2)cc1NS(=O)(=O)c1ccc(F)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3121331
Phase Preclinical
Structure Type MOL
InChI Key ABEDHXMOGHHQTM-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

519.5
MW (Da)
5.03
ALogP
7
HBA
2
HBD
120.1
PSA (Ų)
0.32
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H19F2N5O3S
MW 519.53
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.43

Activity Summary

IC50 7 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 IC50 6.8 6.8 158.5 1
Phosphatidylinositol 4-kinase alpha
CHEMBL3667
 IC50 6.7 6.7 199.5 1
Unchecked
CHEMBL612545
 IC50 6.2 5.675 631.0 4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.9 5.9 1258.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus IC50 = 158.49 nM 6.8 Antiviral activity against Hepatitis C virus genotype 1b expressed in ET cells a... 23944386
Phosphatidylinositol 4-kinase alpha IC50 = 199.53 nM 6.7 Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-pho... 23944386
Unchecked IC50 = 630.96 nM 6.2 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 = 1258.93 nM 5.9 Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrat... 23944386
Unchecked IC50 = 1584.89 nM 5.8 Inhibition of PI3Kbeta (1 to 1070)/6xHis-tagged p85 (1 to 724) (unknown origin) ... 23944386
Unchecked IC50 = 1995.26 nM 5.7 Inhibition of PI3Kalpha (1 to 1068)/6xHis-tagged p85 (1 to 724) (unknown origin)... 23944386
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of 6xHis-tagged PI4K-beta (13 to 828) 316 to 330 deletion mutant (unk... 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