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Compound Detail

CHEMBL3600781

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O=c1cc(-c2ccc3nc(NCC4CCOCC4)sc3c2)ccn1CC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3600781
Phase Preclinical
Structure Type MOL
InChI Key FEUPFWSRAMSZRO-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
4.37
ALogP
6
HBA
1
HBD
56.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N3O2S
MW 395.53
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.48

Activity Summary

IC50 5 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4-kinase alpha
CHEMBL3667
 IC50 8.3 8.3 5.0 1
Phosphatidylinositol 4-kinase beta
CHEMBL3268
 IC50 6.4 6.4 398.1 1
Unchecked
CHEMBL612545
 IC50 6.1 6.1 794.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 4.8 4.8 15848.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4-kinase alpha IC50 = 5.012 nM 8.3 Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha us... 26087940
Phosphatidylinositol 4-kinase beta IC50 = 398.11 nM 6.4 Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expr... 26087940
Unchecked IC50 = 794.33 nM 6.1 Inhibition of PI4K3alpha in mouse NIH3T3 cells co-expressing PDGFRbeta receptor ... 26087940
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 15848.93 nM 4.8 Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosph... 26087940
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 100000.0 nM 4.0 Inhibition of PI3Kdelta (unknown origin) pre-incubated for 20 mins before phosph... 26087940

Literature References

PubMed DOI Target Context # Activities
26087940 10.1016/j.bmcl.2015.05.093 Phosphatidylinositol 4-kinase alpha 1
26087940 10.1016/j.bmcl.2015.05.093 Phosphatidylinositol 4-kinase beta 1
26087940 10.1016/j.bmcl.2015.05.093 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
26087940 10.1016/j.bmcl.2015.05.093 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
26087940 10.1016/j.bmcl.2015.05.093 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
26087940 10.1016/j.bmcl.2015.05.093 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
26087940 10.1016/j.bmcl.2015.05.093 Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma 1
26087940 10.1016/j.bmcl.2015.05.093 Unchecked 1
26087940 10.1016/j.bmcl.2015.05.093 Serine/threonine-protein kinase 17A 1
26087940 10.1016/j.bmcl.2015.05.093 Serine/threonine-protein kinase PAK 2 1

Data from ChEMBL 36 via Core Engine