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Compound Detail

CHEMBL4522342

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CC(=O)c1c[nH]c2ncnc(N3CCC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3cccc(F)c3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4522342
Phase Preclinical
Structure Type MOL
InChI Key RYEBSTXQSOCRQB-SFHVURJKSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

491.9
MW (Da)
4.09
ALogP
8
HBA
1
HBD
101.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19ClFN7O2
MW 491.91
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.27

Activity Summary

IC50 5 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 8.52 8.52 3.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.22 8.22 6.0 1
Unchecked
CHEMBL612545
 IC50 8.15 8.15 7.0 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 6.72 6.72 191.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 = 6.0 nM 8.22 Inhibition of recombinant human full-length His-tagged PI3K p110gamma expressed ... 31033293
Unchecked IC50 = 7.0 nM 8.15 Inhibition of PI3Kgamma in rat RAW264.7 cells assessed as reduction in C5a-stimu... 31033293
PI3K p110 beta/p85 alpha IC50 = 191.0 nM 6.72 Inhibition of N-terminal His6-tagged recombinant full length human p110beta/unta... 31033293

Literature References

PubMed DOI Target Context # Activities
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 PI3K p110 beta/p85 alpha 2
31033293 10.1021/acs.jmedchem.8b02014 ADMET 2
31033293 10.1021/acs.jmedchem.8b02014 Unchecked 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