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Compound Detail

CHEMBL4548876

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O=c1c2c(Cl)ccn2nc([C@@H]2C[C@H](F)CN2c2ncnc3[nH]cnc23)n1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4548876
Phase Preclinical
Structure Type MOL
InChI Key YKETZZCLYKIFPU-WFASDCNBSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

450.9
MW (Da)
3.09
ALogP
8
HBA
1
HBD
97.0
PSA (Ų)
0.45
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 C21H16ClFN8O
MW 450.87
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.08

Activity Summary

IC50 5 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 9.0 9.0 1.0 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 8.52 8.52 3.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.8 7.8 16.0 1
Unchecked
CHEMBL612545
 IC50 7.7 7.7 20.0 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 6.38 6.38 420.0 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 = 1.0 nM 9.0 Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in antihuman ... 31033293
PI3-kinase p110-delta/p85-alpha IC50 = 3.0 nM 8.52 Inhibition of N-terminal His6-tagged recombinant full length human p110delta/unt... 31033293
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 16.0 nM 7.8 Inhibition of recombinant human full-length His-tagged PI3K p110gamma expressed ... 31033293
Unchecked IC50 = 20.0 nM 7.7 Inhibition of PI3Kgamma in rat RAW264.7 cells assessed as reduction in C5a-stimu... 31033293
PI3K p110 beta/p85 alpha IC50 = 420.0 nM 6.38 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 Unchecked 2
31033293 10.1021/acs.jmedchem.8b02014 ADMET 2
31033293 10.1021/acs.jmedchem.8b02014 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1

Data from ChEMBL 36 via Core Engine