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Compound Detail

CHEMBL2381278

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

Basic Information

ChEMBL ID CHEMBL2381278
Phase Preclinical
Structure Type MOL
InChI Key WMLSPOGDBZDOMR-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
3
PK Parameters
8
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
3.25
ALogP
8
HBA
1
HBD
99.2
PSA (Ų)
0.65
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 C23H28N6O2S
MW 452.58
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.92

Activity Summary

IC50 4 meas. best 7.89
Ki 1 meas. best 9.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Ki 9.03 9.03 0.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.89 7.89 13.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.27 7.27 54.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.75 6.75 180.0 1
PC-3
CHEMBL390
 IC50 6.38 6.38 420.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1153.0 mL.min-1.kg-1 Rattus norvegicus
CL - - Mus musculus
CL 60.0 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 = 0.94 nM 9.03 Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus inf... 23540645
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 13.0 nM 7.89 Inhibition of GST-fused human recombinant PI3Kbeta expressed in baculovirus infe... 23540645
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 54.0 nM 7.27 Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phospho... 23540645
NON-PROTEIN TARGET IC50 = 180.0 nM 6.75 Cytotoxicity against human MCF7-neo/Her2 cells assessed as growth inhibition aft... 23540645
PC-3 IC50 = 420.0 nM 6.38 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 Rattus norvegicus 2
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 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