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Compound Detail

CHEMBL2322764

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CC(C)n1ncnc1-c1cc2c(s1)-c1ccc(C(N)=O)cc1OCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2322764
Phase Preclinical
Structure Type MOL
InChI Key DJWGTNCIAUYYCQ-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
5
PK Parameters
14
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
3.29
ALogP
6
HBA
1
HBD
83.0
PSA (Ų)
0.78
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 C18H18N4O2S
MW 354.44
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.23

Activity Summary

IC50 9 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.66 8.66 2.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.41 8.41 3.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 8.4 7.605 4.0 4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.54 7.54 29.0 1
MCF7
CHEMBL387
 IC50 6.26 6.26 550.0 1
PC-3
CHEMBL390
 IC50 5.89 5.89 1300.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 63.0 mL.min-1.kg-1 Mus musculus
CL 29.0 mL.min-1.kg-1 Rattus norvegicus
CL 13.0 mL.min-1.kg-1 Rattus norvegicus
CL 10.0 mL.min-1.kg-1 Homo sapiens
CL 100.0 mL.min-1.kg-1 Canis lupus familiaris

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 = 2.2 nM 8.66 Inhibition of GST-fused human recombinant PI3Kgamma expressed in baculovirus inf... 23540645
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 3.9 nM 8.41 Inhibition of GST-fused human recombinant PI3Kdelta expressed in baculovirus inf... 23540645
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 4.0 nM 8.4 Inhibition of recombinant PI3Kalpha (unknown origin)-mediated 3,4,5-inositoltrip... 23265894
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 4.0 nM 8.4 Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus inf... 23540645
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 29.0 nM 7.54 Inhibition of GST-fused human recombinant PI3Kbeta expressed in baculovirus infe... 23540645
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 155.0 nM 6.81 Inhibition of PI3Kalpha-mediated AKT Ser 473 phosphorylation in human PC3 cells 23265894
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 155.0 nM 6.81 Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phospho... 23540645
MCF7 IC50 = 550.0 nM 6.26 Antiproliferative activity against human MCF7 cells expressing neo-HER2 after 3 ... 23265894
PC-3 IC50 = 1300.0 nM 5.89 Antiproliferative activity against human PC3 cells after 4 days by CellTiter-Glo... 23265894

Literature References

PubMed DOI Target Context # Activities
23265894 10.1016/j.bmcl.2012.10.121 Mus musculus 3
23265894 10.1016/j.bmcl.2012.10.121 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
23265894 10.1016/j.bmcl.2012.10.121 No relevant target 2
23265894 10.1016/j.bmcl.2012.10.121 Liver microsomes 2
23540645 10.1016/j.bmcl.2013.02.102 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
23265894 10.1016/j.bmcl.2012.10.121 Liver 1
23265894 10.1016/j.bmcl.2012.10.121 MDCK 1
23265894 10.1016/j.bmcl.2012.10.121 Rattus norvegicus 1
23265894 10.1016/j.bmcl.2012.10.121 PC-3 1
23265894 10.1016/j.bmcl.2012.10.121 MCF7 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 Canis familiaris 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