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Compound Detail

CHEMBL3121328

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COc1ncc(-c2ccc3nc(N)c(-c4ccc(N5CCOCC5)cc4)cc3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3121328
Phase Preclinical
Structure Type MOL
InChI Key FFFQPROXASWICG-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
5
PK Parameters
5
Publications
0
Known Names

Molecular Properties

603.6
MW (Da)
5.47
ALogP
8
HBA
2
HBD
119.7
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H27F2N5O4S
MW 603.65
Aromatic Rings 5
Heavy Atoms 43
NP-Likeness -1.63

Activity Summary

IC50 6 meas. best 7.4
EC50 3 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 8.4 7.8667 4.0 3
Phosphatidylinositol 4-kinase alpha
CHEMBL3667
 IC50 7.4 7.4 39.8 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.2 6.2 631.0 1
Unchecked
CHEMBL612545
 IC50 6.2 5.575 631.0 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 4996.0 ng.hr.mL-1 Rattus norvegicus
Cmax 2305.97 nM Rattus norvegicus
F 38.0 % Rattus norvegicus
T1/2 2.39 hr Rattus norvegicus
Tmax 0.67 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 3.981 nM 8.4 Antiviral activity against Hepatitis C virus genotype 1b expressed in ET cells a... 23944386
Hepatitis C virus EC50 = 19.95 nM 7.7 Antiviral activity against Hepatitis C virus genotype 2a expressed in human Huh-... 23944386
Hepatitis C virus EC50 = 31.62 nM 7.5 Antiviral activity against Hepatitis C virus genotype 1a expressed in ET cells a... 23944386
Phosphatidylinositol 4-kinase alpha IC50 = 39.81 nM 7.4 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 = 630.96 nM 6.2 Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrat... 23944386
Unchecked IC50 = 630.96 nM 6.2 Inhibition of PI3Kdelta (1 to 1044)/6xHis-tagged p85 (1 to 724) (unknown origin)... 23944386
Unchecked IC50 = 2511.89 nM 5.6 Inhibition of PI3Kalpha (1 to 1068)/6xHis-tagged p85 (1 to 724) (unknown origin)... 23944386
Unchecked IC50 = 3162.28 nM 5.5 Inhibition of 6xHis-tagged PI4K-beta (13 to 828) 316 to 330 deletion mutant (unk... 23944386
Unchecked IC50 = 10000.0 nM 5.0 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 3
23944386 10.1021/jm400781h Phosphatidylinositol 4-kinase alpha 2
23944386 10.1021/jm400781h Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1

Data from ChEMBL 36 via Core Engine