Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4743121

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cc(-c2ccn3nc(N)c(-c4ccc(CC(=O)O)cc4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4743121
Phase Preclinical
Structure Type MOL
InChI Key PKLZNHMQTKAYEP-INIZCTEOSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

481.6
MW (Da)
4.34
ALogP
6
HBA
2
HBD
113.8
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
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 -0.58

Activity Summary

IC50 4 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.68 7.37 2.1 2
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 5.33 5.33 4660.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 5.26 5.26 5450.0 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 = 2.1 nM 8.68 Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma... 32865410
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 870.0 nM 6.06 Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosph... 32865410
PI3-kinase p110-delta/p85-alpha IC50 = 4660.0 nM 5.33 Inhibition of recombinant N-terminal GST-tagged full-length human PI3K p110delta... 32865410
PI3-kinase p110-alpha/p85-alpha IC50 = 5450.0 nM 5.26 Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alph... 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