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Compound Detail

CHEMBL4580395

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c1cc(-c2ccc3ccncc3c2)c2cc[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4580395
Phase Preclinical
Structure Type MOL
InChI Key NLLICQMBXSLJAS-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

244.3
MW (Da)
4.38
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12N2
MW 244.30
Aromatic Rings 4
Heavy Atoms 19
NP-Likeness -0.34

Activity Summary

IC50 3 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.4 5.4 3981.1 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 4.8 4.8 15848.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 4.8 4.8 15848.9 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 = 3981.07 nM 5.4 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated fo... 30532965
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 preincubated fo... 30532965
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 15848.93 nM 4.8 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for... 30532965

Literature References

PubMed DOI Target Context # Activities
30532965 10.1021/acs.jmedchem.8b01556 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
30532965 10.1021/acs.jmedchem.8b01556 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
30532965 10.1021/acs.jmedchem.8b01556 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
30532965 10.1021/acs.jmedchem.8b01556 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine