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Compound Detail

CHEMBL3121334

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COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3121334
Phase Preclinical
Structure Type MOL
InChI Key XHJVXWBRJUGTON-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names

Molecular Properties

535.5
MW (Da)
4.12
ALogP
8
HBA
2
HBD
129.2
PSA (Ų)
0.33
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 C26H19F2N5O4S
MW 535.53
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.64

Activity Summary

IC50 7 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 IC50 9.3 9.3 0.5 1
Phosphatidylinositol 4-kinase alpha
CHEMBL3667
 IC50 8.8 8.8 1.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.4 8.4 4.0 1
Unchecked
CHEMBL612545
 IC50 8.2 7.65 6.3 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 60177.0 ng.hr.mL-1 Rattus norvegicus
Cmax 6675.63 nM Rattus norvegicus
F 60.0 % Rattus norvegicus
T1/2 6.7 hr Rattus norvegicus
Tmax 6.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus IC50 = 0.5012 nM 9.3 Antiviral activity against Hepatitis C virus genotype 1b expressed in ET cells a... 23944386
Phosphatidylinositol 4-kinase alpha IC50 = 1.585 nM 8.8 Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-pho... 23944386
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 3.981 nM 8.4 Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrat... 23944386
Unchecked IC50 = 6.31 nM 8.2 Inhibition of PI3Kdelta (1 to 1044)/6xHis-tagged p85 (1 to 724) (unknown origin)... 23944386
Unchecked IC50 = 6.31 nM 8.2 Inhibition of PI3Kalpha (1 to 1068)/6xHis-tagged p85 (1 to 724) (unknown origin)... 23944386
Unchecked IC50 = 63.1 nM 7.2 Inhibition of 6xHis-tagged PI4K-beta (13 to 828) 316 to 330 deletion mutant (unk... 23944386
Unchecked IC50 = 100.0 nM 7.0 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 Rattus norvegicus 5
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