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Compound Detail

CHEMBL1684985

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Oc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1684985
Phase Preclinical
Structure Type MOL
InChI Key ASUSKPLGQKUYGX-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
7
PK Parameters
10
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
2.78
ALogP
7
HBA
1
HBD
74.6
PSA (Ų)
0.75
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 C21H21N5O2
MW 375.43
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.19

Activity Summary

IC50 6 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 8.07 8.07 8.6 2
PC-3
CHEMBL390
 IC50 6.85 6.85 140.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.35 6.35 450.0 2
HCT-116
CHEMBL394
 IC50 6.14 6.14 720.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 1.6 % Mus musculus
T1/2 0.1833 hr Homo sapiens
T1/2 0.35 hr Homo sapiens
T1/2 0.3333 hr Mus musculus
T1/2 0.35 hr Homo sapiens
T1/2 0.1017 hr Mus musculus
T1/2 0.1833 hr Homo sapiens

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 IC50 = 8.6 nM 8.07 Inhibition of PI3Kalpha 21316229
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 8.6 nM 8.07 Inhibition of PI3Kalpha (unknown origin) using phosphatidylinositol 4,5-bisphosp... 23265889
PC-3 IC50 = 140.0 nM 6.85 Cytotoxicity against PTEN-deficient human PC3 cells assessed as growth inhibitio... 23265889
NON-PROTEIN TARGET IC50 = 450.0 nM 6.35 Antiproliferative activity against human KPL4 cells 21316229
NON-PROTEIN TARGET IC50 = 450.0 nM 6.35 Cytotoxicity against human KPL4 cells expressing PI3Kalpha H1047R mutant assesse... 23265889
HCT-116 IC50 = 720.0 nM 6.14 Cytotoxicity against human HCT116 cells expressing PI3Kalpha H1047R mutant asses... 23265889

Literature References

PubMed DOI Target Context # Activities
21316229 10.1016/j.bmcl.2011.01.065 Liver microsomes 2
23265889 10.1016/j.bmcl.2012.11.112 Liver 2
23265889 10.1016/j.bmcl.2012.11.112 Liver microsomes 2
21316229 10.1016/j.bmcl.2011.01.065 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
21316229 10.1016/j.bmcl.2011.01.065 NON-PROTEIN TARGET 1
21316229 10.1016/j.bmcl.2011.01.065 Mus musculus 1
23265889 10.1016/j.bmcl.2012.11.112 NON-PROTEIN TARGET 1
23265889 10.1016/j.bmcl.2012.11.112 PC-3 1
23265889 10.1016/j.bmcl.2012.11.112 HCT-116 1
23265889 10.1016/j.bmcl.2012.11.112 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine