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

CHEMBL4740608

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(-c2ccn3ncc(-c4cnn(C)c4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4740608
Phase Preclinical
Structure Type MOL
InChI Key ICAXSMPZWOGABB-HNNXBMFYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
3.86
ALogP
6
HBA
0
HBD
68.3
PSA (Ų)
0.51
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 C24H24N6O
MW 412.50
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.35

Activity Summary

IC50 6 meas. best 8.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.04 7.2325 9.1 4
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 5.46 5.46 3440.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 5.38 5.38 4140.0 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 = 9.1 nM 8.04 Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma... 32865410
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 9.1 nM 8.04 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated fo... 34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 300.0 nM 6.52 Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosph... 32865410
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 468.0 nM 6.33 Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells ... 34672584
PI3-kinase p110-delta/p85-alpha IC50 = 3440.0 nM 5.46 Inhibition of recombinant N-terminal GST-tagged full-length human PI3K p110delta... 32865410
PI3-kinase p110-alpha/p85-alpha IC50 = 4140.0 nM 5.38 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
34672584 10.1021/acs.jmedchem.1c01153 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
34672584 10.1021/acs.jmedchem.1c01153 ADMET 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
34672584 10.1021/acs.jmedchem.1c01153 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine