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Compound Detail

CHEMBL4762555

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Cc1cc(-c2c(N)nn3ccc(-c4cc(C)c5c(c4)CN([C@@H](C)C4CC4)C5=O)nc23)ccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4762555
Phase Preclinical
Structure Type MOL
InChI Key ZDRCETALOQGAMM-INIZCTEOSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

481.6
MW (Da)
4.71
ALogP
6
HBA
2
HBD
113.8
PSA (Ų)
0.43
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 C28H27N5O3
MW 481.56
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.59

Activity Summary

IC50 4 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.66 7.67 2.2 2
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 7.02 7.02 96.0 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 6.68 6.68 210.0 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 = 2.2 nM 8.66 Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma... 32865410
PI3-kinase p110-alpha/p85-alpha IC50 = 96.0 nM 7.02 Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alph... 32865410
PI3-kinase p110-delta/p85-alpha IC50 = 210.0 nM 6.68 Inhibition of recombinant N-terminal GST-tagged full-length human PI3K p110delta... 32865410
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 210.0 nM 6.68 Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosph... 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