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Compound Detail

CHEMBL2381263

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CC(=O)NCc1ccc2c(c1)OCCc1sc(-c3ncnn3C(C)C)nc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381263
Phase Preclinical
Structure Type MOL
InChI Key PJYQDCJAVFXLCW-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

383.5
MW (Da)
3.22
ALogP
7
HBA
1
HBD
81.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N5O2S
MW 383.48
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.37

Activity Summary

IC50 7 meas. best 7.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.99 7.99 10.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.96 7.33 11.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.26 7.26 55.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.2 7.2 63.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.92 5.92 1200.0 1
PC-3
CHEMBL390
 IC50 5.47 5.47 3400.0 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 delta isoform IC50 = 10.2 nM 7.99 Inhibition of GST-fused human recombinant PI3Kdelta expressed in baculovirus inf... 23540645
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 11.0 nM 7.96 Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus inf... 23540645
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 55.0 nM 7.26 Inhibition of GST-fused human recombinant PI3Kgamma expressed in baculovirus inf... 23540645
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 63.0 nM 7.2 Inhibition of GST-fused human recombinant PI3Kbeta expressed in baculovirus infe... 23540645
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 199.0 nM 6.7 Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phospho... 23540645
NON-PROTEIN TARGET IC50 = 1200.0 nM 5.92 Cytotoxicity against human MCF7-neo/Her2 cells assessed as growth inhibition aft... 23540645
PC-3 IC50 = 3400.0 nM 5.47 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