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Compound Detail

CHEMBL3585587

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O=c1cc(N2CCOCC2)nc2c(CNc3ccc(Cl)cc3)cccn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3585587
Phase Preclinical
Structure Type MOL
InChI Key SPVBRZLKSLIIRB-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

370.8
MW (Da)
2.80
ALogP
6
HBA
1
HBD
58.9
PSA (Ų)
0.76
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 C19H19ClN4O2
MW 370.84
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.02

Activity Summary

IC50 4 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.51 6.51 310.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.96 5.96 1100.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.51 5.51 3100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 310.0 nM 6.51 Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-exp... 25890698
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1100.0 nM 5.96 Inhibition of N-terminal His-tagged human p110delta expressed in Sf9 cells co-ex... 25890698
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 3100.0 nM 5.51 Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-ex... 25890698
NON-PROTEIN TARGET IC50 = 15000.0 nM 4.82 Inhibition of cell proliferation of human NZOV9 cells containing wild-type p53 p... 25890698

Literature References

PubMed DOI Target Context # Activities
25890698 10.1016/j.bmc.2015.03.073 NON-PROTEIN TARGET 2
25890698 10.1016/j.bmc.2015.03.073 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
25890698 10.1016/j.bmc.2015.03.073 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
25890698 10.1016/j.bmc.2015.03.073 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
25890698 10.1016/j.bmc.2015.03.073 Unchecked 1

Data from ChEMBL 36 via Core Engine