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Compound Detail

CHEMBL4165288

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O=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4165288
Phase Preclinical
Structure Type MOL
InChI Key ZOQPXTUPEZCAGF-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
4.36
ALogP
3
HBA
3
HBD
86.5
PSA (Ų)
0.45
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 C21H15N5O
MW 353.39
Aromatic Rings 5
Heavy Atoms 27
NP-Likeness -1.43

Activity Summary

IC50 7 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.0 7.0 100.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 5.6 5.6 2511.9 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 5.5 5.1 3162.3 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.2 5.2 6309.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.2 5.2 6309.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.0 5.0 10000.0 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 delta isoform IC50 = 100.0 nM 7.0 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate pretreated for ... 29057057
Serine/threonine-protein kinase pim-1 IC50 = 2511.89 nM 5.6 Inhibition of PIM1 (unknown origin) using TAMRA-ERMRPRKRQGSVRRRV-NH2 as substrat... 29057057
Glycogen synthase kinase-3 beta IC50 = 3162.28 nM 5.5 Inhibition of GSK3beta (unknown origin) after 1 hr by fluorescence polarization ... 29057057
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 6309.57 nM 5.2 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate pretreated for 1... 29057057
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 6309.57 nM 5.2 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate pretreated for ... 29057057
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 10000.0 nM 5.0 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate pretreated for ... 29057057
Glycogen synthase kinase-3 beta IC50 = 19952.62 nM 4.7 Inhibition of human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate in... 29057057

Literature References

PubMed DOI Target Context # Activities
29057057 10.1021/acsmedchemlett.7b00296 Glycogen synthase kinase-3 beta 2
29057057 10.1021/acsmedchemlett.7b00296 Serine/threonine-protein kinase pim-1 1
29057057 10.1021/acsmedchemlett.7b00296 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
29057057 10.1021/acsmedchemlett.7b00296 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
29057057 10.1021/acsmedchemlett.7b00296 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
29057057 10.1021/acsmedchemlett.7b00296 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
29057057 10.1021/acsmedchemlett.7b00296 Unchecked 1

Data from ChEMBL 36 via Core Engine