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Compound Detail

CHEMBL2381379

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CC(C)(O)Cn1cc(-c2ccc3c(c2)OCCc2sc(-c4ncnn4CC(F)(F)F)nc2-3)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381379
Phase Preclinical
Structure Type MOL
InChI Key VRJUJTMBOARYOG-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

490.5
MW (Da)
4.20
ALogP
9
HBA
1
HBD
90.9
PSA (Ų)
0.45
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 C22H21F3N6O2S
MW 490.51
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.22

Activity Summary

IC50 5 meas. best 8.85
Ki 1 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Ki 9.85 9.85 0.1 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.85 8.85 1.4 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.82 7.82 15.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.91 6.91 122.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.51 6.51 310.0 1
PC-3
CHEMBL390
 IC50 5.96 5.96 1100.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 8.2 mL.min-1.kg-1 Mus musculus
CL 10.0 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 = 0.14 nM 9.85 Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus inf... 23540645
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1.4 nM 8.85 Inhibition of GST-fused human recombinant PI3Kgamma expressed in baculovirus inf... 23540645
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 15.0 nM 7.82 Inhibition of GST-fused human recombinant PI3Kbeta expressed in baculovirus infe... 23540645
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 122.0 nM 6.91 Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phospho... 23540645
NON-PROTEIN TARGET IC50 = 310.0 nM 6.51 Cytotoxicity against human MCF7-neo/Her2 cells assessed as growth inhibition aft... 23540645
PC-3 IC50 = 1100.0 nM 5.96 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 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 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