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Compound Detail

CHEMBL4740304

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Cc1c(-c2c(N)nn3ccc(-c4cc5c(c(C(F)(F)F)c4)C(=O)N([C@@H](C)C4CC4)C5)nc23)cnn1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4740304
Phase Preclinical
Structure Type MOL
InChI Key USPUQVAHEMNGFE-LBPRGKRZSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

495.5
MW (Da)
4.46
ALogP
7
HBA
1
HBD
94.3
PSA (Ų)
0.45
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 C25H24F3N7O
MW 495.51
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.11

Activity Summary

IC50 4 meas. best 8.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.18 7.27 6.6 2
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 5.82 5.82 1510.0 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 5.65 5.65 2240.0 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 gamma isoform IC50 = 6.6 nM 8.18 Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma... 32865410
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 440.0 nM 6.36 Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosph... 32865410
PI3-kinase p110-alpha/p85-alpha IC50 = 1510.0 nM 5.82 Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alph... 32865410
PI3-kinase p110-delta/p85-alpha IC50 = 2240.0 nM 5.65 Inhibition of recombinant N-terminal GST-tagged full-length human PI3K p110delta... 32865410

Literature References

PubMed DOI Target Context # Activities
32865410 10.1021/acs.jmedchem.0c01203 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
32865410 10.1021/acs.jmedchem.0c01203 Unchecked 2
32865410 10.1021/acs.jmedchem.0c01203 PI3-kinase p110-alpha/p85-alpha 1
32865410 10.1021/acs.jmedchem.0c01203 PI3K p110 beta/p85 alpha 1
32865410 10.1021/acs.jmedchem.0c01203 PI3-kinase p110-delta/p85-alpha 1

Data from ChEMBL 36 via Core Engine