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Compound Detail

CHEMBL4175904

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O=C(Nc1cc(-c2ccc3cc[nH]c3c2)cc2[nH]ncc12)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4175904
Phase Preclinical
Structure Type MOL
InChI Key VHXRPEQBBZVPFA-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
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 -1.49

Activity Summary

IC50 4 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.5 5.5 3162.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 4.9 4.9 12589.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 4.8 4.8 15848.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 4.6 4.6 25118.9 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 = 3162.28 nM 5.5 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate pretreated for ... 29057057
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 12589.25 nM 4.9 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate pretreated for 1... 29057057
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 15848.93 nM 4.8 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate pretreated for ... 29057057
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 25118.86 nM 4.6 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate pretreated for ... 29057057

Literature References

PubMed DOI Target Context # Activities
29057057 10.1021/acsmedchemlett.7b00296 Glycogen synthase kinase-3 beta 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

Data from ChEMBL 36 via Core Engine