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Compound Detail

CHEMBL3600784

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O=c1cc(-c2ccc3nc(NCC4CCS(=O)(=O)CC4)sc3c2)ccn1CC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3600784
Phase Preclinical
Structure Type MOL
InChI Key WYCWXWHOPSRYNV-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

443.6
MW (Da)
3.77
ALogP
7
HBA
1
HBD
81.1
PSA (Ų)
0.63
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 C22H25N3O3S2
MW 443.59
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.76

Activity Summary

IC50 5 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4-kinase alpha
CHEMBL3667
 IC50 8.7 8.7 2.0 1
Phosphatidylinositol 4-kinase beta
CHEMBL3268
 IC50 6.2 6.2 631.0 1
Unchecked
CHEMBL612545
 IC50 6.2 6.2 631.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 4.3 4.3 50118.7 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 4.1 4.1 79432.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4-kinase alpha IC50 = 1.995 nM 8.7 Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha us... 26087940
Phosphatidylinositol 4-kinase beta IC50 = 630.96 nM 6.2 Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expr... 26087940
Unchecked IC50 = 630.96 nM 6.2 Inhibition of PI4K3alpha in mouse NIH3T3 cells co-expressing PDGFRbeta receptor ... 26087940
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 50118.72 nM 4.3 Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosph... 26087940
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 79432.82 nM 4.1 Inhibition of PI3Kalpha (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