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Compound Detail

CHEMBL2381270

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CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3ncc[nH]3)ccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381270
Phase Preclinical
Structure Type MOL
InChI Key DYIDODGTFZZZOS-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

378.5
MW (Da)
3.97
ALogP
7
HBA
1
HBD
81.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N6OS
MW 378.46
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.31

Activity Summary

IC50 7 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.82 8.82 1.5 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 8.7 7.99 2.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.59 8.59 2.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.49 7.49 32.4 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.14 6.14 720.0 1
PC-3
CHEMBL390
 IC50 5.75 5.75 1800.0 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 = 1.5 nM 8.82 Inhibition of GST-fused human recombinant PI3Kgamma expressed in baculovirus inf... 23540645
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2.0 nM 8.7 Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus inf... 23540645
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 2.6 nM 8.59 Inhibition of GST-fused human recombinant PI3Kdelta expressed in baculovirus inf... 23540645
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 32.4 nM 7.49 Inhibition of GST-fused human recombinant PI3Kbeta expressed in baculovirus infe... 23540645
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 53.0 nM 7.28 Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phospho... 23540645
NON-PROTEIN TARGET IC50 = 720.0 nM 6.14 Cytotoxicity against human MCF7-neo/Her2 cells assessed as growth inhibition aft... 23540645
PC-3 IC50 = 1800.0 nM 5.75 Cytotoxicity against human PC3 cells assessed as growth inhibition after 4 days ... 23540645

Literature References

PubMed DOI Target Context # Activities
23540645 10.1016/j.bmcl.2013.02.102 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
23540645 10.1016/j.bmcl.2013.02.102 NON-PROTEIN TARGET 1
23540645 10.1016/j.bmcl.2013.02.102 PC-3 1
23540645 10.1016/j.bmcl.2013.02.102 Unchecked 1
23540645 10.1016/j.bmcl.2013.02.102 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
23540645 10.1016/j.bmcl.2013.02.102 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
23540645 10.1016/j.bmcl.2013.02.102 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1

Data from ChEMBL 36 via Core Engine