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Compound Detail

CHEMBL3600774

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Nc1nc2ccc(-c3cnn(C4CC4)c3)cc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3600774
Phase Preclinical
Structure Type MOL
InChI Key LQRDKLHMFKXYHC-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

256.3
MW (Da)
3.08
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 C13H12N4S
MW 256.33
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.80

Activity Summary

IC50 6 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.0 6.0 1000.0 1
Phosphatidylinositol 4-kinase beta
CHEMBL3268
 IC50 5.7 5.7 1995.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.4 5.4 3981.1 1
Phosphatidylinositol 4-kinase alpha
CHEMBL3667
 IC50 5.1 5.1 7943.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.0 5.0 10000.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1000.0 nM 6.0 Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosph... 26087940
Phosphatidylinositol 4-kinase beta IC50 = 1995.26 nM 5.7 Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expr... 26087940
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 3981.07 nM 5.4 Inhibition of PI3Kdelta (unknown origin) pre-incubated for 20 mins before phosph... 26087940
Phosphatidylinositol 4-kinase alpha IC50 = 7943.28 nM 5.1 Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha us... 26087940
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 10000.0 nM 5.0 Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosph... 26087940
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 10000.0 nM 5.0 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