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Compound Detail

CHEMBL3600773

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CC(C)n1cc(-c2ccc3nc(N)sc3c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3600773
Phase Preclinical
Structure Type MOL
InChI Key SUHSEZWRGIEYSZ-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

258.4
MW (Da)
3.32
ALogP
5
HBA
1
HBD
56.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H14N4S
MW 258.35
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -2.07

Activity Summary

IC50 6 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4-kinase beta
CHEMBL3268
 IC50 5.6 5.6 2511.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.4 5.4 3981.1 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 4.8 4.8 15848.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 4.7 4.7 19952.6 1
Phosphatidylinositol 4-kinase alpha
CHEMBL3667
 IC50 4.6 4.6 25118.9 1
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma
CHEMBL1908383
 IC50 4.2 4.2 63095.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4-kinase beta IC50 = 2511.89 nM 5.6 Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expr... 26087940
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 3981.07 nM 5.4 Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosph... 26087940
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 15848.93 nM 4.8 Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosph... 26087940
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 19952.62 nM 4.7 Inhibition of PI3Kdelta (unknown origin) pre-incubated for 20 mins before phosph... 26087940
Phosphatidylinositol 4-kinase alpha IC50 = 25118.86 nM 4.6 Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha us... 26087940
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma IC50 = 63095.73 nM 4.2 Inhibition of PIP5K1C (unknown origin) using D-myo-phosphatidylinositol 4-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

Data from ChEMBL 36 via Core Engine