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Compound Detail

CHEMBL4789901

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Cc1cc(-c2ccc3nc(NC(=O)N4CCC[C@H]4C(N)=O)cn3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4789901
Phase Preclinical
Structure Type MOL
InChI Key JMKMHSNRONFZMG-YWZLYKJASA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

487.6
MW (Da)
2.94
ALogP
6
HBA
2
HBD
125.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29N7O3
MW 487.56
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.26

Activity Summary

IC50 4 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.54 7.44 2.9 2
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 5.61 5.61 2470.0 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 5.09 5.09 8210.0 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 = 2.9 nM 8.54 Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma... 32865410
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 460.0 nM 6.34 Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosph... 32865410
PI3-kinase p110-alpha/p85-alpha IC50 = 2470.0 nM 5.61 Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alph... 32865410
PI3-kinase p110-delta/p85-alpha IC50 = 8210.0 nM 5.09 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