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Compound Detail

CHEMBL2381274

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CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(CCO)C3)ccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381274
Phase Preclinical
Structure Type MOL
InChI Key XOKHAAVSFBDBPB-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
2.98
ALogP
8
HBA
1
HBD
76.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N5O2S
MW 411.53
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.04

Activity Summary

IC50 4 meas. best 8.34
Ki 1 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Ki 8.72 8.72 1.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 8.34 8.34 4.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.43 7.43 37.0 1
PC-3
CHEMBL390
 IC50 6.4 6.4 400.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.28 6.28 520.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 132.0 mL.min-1.kg-1 Mus musculus
CL 128.0 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Ki = 1.9 nM 8.72 Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus inf... 23540645
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 4.6 nM 8.34 Inhibition of GST-fused human recombinant PI3Kbeta expressed in baculovirus infe... 23540645
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 37.0 nM 7.43 Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phospho... 23540645
PC-3 IC50 = 400.0 nM 6.4 Cytotoxicity against human PC3 cells assessed as growth inhibition after 4 days ... 23540645
NON-PROTEIN TARGET IC50 = 520.0 nM 6.28 Cytotoxicity against human MCF7-neo/Her2 cells assessed as growth inhibition aft... 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 Mus musculus 1
23540645 10.1016/j.bmcl.2013.02.102 Rattus norvegicus 1
23540645 10.1016/j.bmcl.2013.02.102 No relevant target 1
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 beta isoform 1

Data from ChEMBL 36 via Core Engine