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Compound Detail

CHEMBL1645107

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Nc1nc2ccc(-c3ccncc3)cc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1645107
Phase Preclinical
Structure Type MOL
InChI Key JDPMTRLFCSHYGB-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
2
PK Parameters
12
Publications
0
Known Names

Molecular Properties

227.3
MW (Da)
2.94
ALogP
4
HBA
1
HBD
51.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H9N3S
MW 227.29
Aromatic Rings 3
Heavy Atoms 16
NP-Likeness -1.53

Activity Summary

IC50 8 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4-kinase beta
CHEMBL3268
 IC50 6.0 6.0 1000.0 1
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma
CHEMBL1908383
 IC50 5.6 5.6 2511.9 1
Phosphatidylinositol 4-kinase alpha
CHEMBL3667
 IC50 5.6 5.6 2511.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.6 5.245 2511.9 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.05 5.05 8900.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.05 5.05 9000.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.01 5.01 9700.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 20.42 mL.min-1.g-1 Homo sapiens
CL 29.51 uL.min-1.(10^6cells)-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4-kinase beta IC50 = 1000.0 nM 6.0 Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expr... 26087940
Phosphatidylinositol 4-kinase alpha IC50 = 2511.89 nM 5.6 Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha us... 26087940
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2511.89 nM 5.6 Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosph... 26087940
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma IC50 = 2511.89 nM 5.6 Inhibition of PIP5K1C (unknown origin) using D-myo-phosphatidylinositol 4-phosph... 26087940
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 9000.0 nM 5.05 Inhibition of human PI3K p110beta catalytic subunit by AlphaScreen competition a... 21169017
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 8900.0 nM 5.05 Inhibition of human PI3K p110delta catalytic subunit by AlphaScreen assay 21169017
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 9700.0 nM 5.01 Inhibition of human PI3K p110gamma catalytic subunit by AlphaScreen assay 21169017
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 13000.0 nM 4.89 Inhibition of human p110alpha PI3K fragment by AlphaScreen assay 21169017

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301361 ADMET 3
21169017 10.1016/j.bmcl.2010.11.087 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
21169017 10.1016/j.bmcl.2010.11.087 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
21169017 10.1016/j.bmcl.2010.11.087 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
21169017 10.1016/j.bmcl.2010.11.087 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
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