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Compound Detail

CHEMBL3600771

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CCn1cc(-c2ccc3nc(N)sc3c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3600771
Phase Preclinical
Structure Type MOL
InChI Key GKWIVBBLOPTVHS-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

244.3
MW (Da)
2.76
ALogP
5
HBA
1
HBD
56.7
PSA (Ų)
0.75
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 C12H12N4S
MW 244.32
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -2.36

Activity Summary

IC50 6 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4-kinase beta
CHEMBL3268
 IC50 5.8 5.8 1584.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.5 5.5 3162.3 1
Phosphatidylinositol 4-kinase alpha
CHEMBL3667
 IC50 5.5 5.5 3162.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 4.9 4.9 12589.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 4.7 4.7 19952.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 4.5 4.5 31622.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4-kinase beta IC50 = 1584.89 nM 5.8 Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expr... 26087940
Phosphatidylinositol 4-kinase alpha IC50 = 3162.28 nM 5.5 Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha us... 26087940
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 3162.28 nM 5.5 Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosph... 26087940
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 12589.25 nM 4.9 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 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 31622.78 nM 4.5 Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phospha... 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