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Compound Detail

CHEMBL4530831

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N#Cc1c[nH]c2ncnc(N3CCC[C@H]3c3nn4cccc4c(=O)n3-c3ccccc3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4530831
Phase Preclinical
Structure Type MOL
InChI Key QIHCTUXJDIPXKX-KRWDZBQOSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

422.4
MW (Da)
2.97
ALogP
8
HBA
1
HBD
107.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18N8O
MW 422.45
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.20

Activity Summary

IC50 6 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 8.7 8.7 2.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.7 8.61 2.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.72 7.55 19.0 2
Unchecked
CHEMBL612545
 IC50 7.4 7.4 40.0 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 = 2.0 nM 8.7 Inhibition of PI3Kdelta (unknown origin) 30582813
PI3-kinase p110-delta/p85-alpha IC50 = 2.0 nM 8.7 Inhibition of N-terminal His6-tagged recombinant full length human p110delta/unt... 31033293
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 3.0 nM 8.52 Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in antihuman ... 31033293
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 19.0 nM 7.72 Inhibition of recombinant human full-length His-tagged PI3K p110gamma expressed ... 31033293
Unchecked IC50 = 40.0 nM 7.4 Inhibition of PI3Kgamma in rat RAW264.7 cells assessed as reduction in C5a-stimu... 31033293
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 42.0 nM 7.38 Inhibition of PI3Kgamma (unknown origin) 30582813

Literature References

PubMed DOI Target Context # Activities
31033293 10.1021/acs.jmedchem.8b02014 ADMET 4
30582813 10.1021/acs.jmedchem.8b01298 Unchecked 2
31033293 10.1021/acs.jmedchem.8b02014 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
31033293 10.1021/acs.jmedchem.8b02014 PI3-kinase p110-delta/p85-alpha 2
31033293 10.1021/acs.jmedchem.8b02014 Unchecked 2
30582813 10.1021/acs.jmedchem.8b01298 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
30582813 10.1021/acs.jmedchem.8b01298 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
31033293 10.1021/acs.jmedchem.8b02014 PI3K p110 beta/p85 alpha 1
31033293 10.1021/acs.jmedchem.8b02014 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1

Data from ChEMBL 36 via Core Engine