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Compound Detail

CHEMBL4080605

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Cc1ccccc1-n1c([C@@H](C)n2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4080605
Phase Preclinical
Structure Type MOL
InChI Key DGRRTXHMRRNKFX-OAHLLOKOSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
3.33
ALogP
8
HBA
1
HBD
104.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N7O
MW 411.47
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -0.86

Activity Summary

Ki 2 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 Ki 7.9 7.4 12.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha Ki = 12.59 nM 7.9 Inhibition of human recombinant full length N-terminal His6-tagged PI3K p110delt... 28489362
PI3-kinase p110-delta/p85-alpha Ki = 125.89 nM 6.9 Inhibition of human recombinant full length N-terminal His6-tagged PI3K p110delt... 28489362

Literature References

PubMed DOI Target Context # Activities
28489362 10.1021/acs.jmedchem.7b00247 PI3-kinase p110-delta/p85-alpha 2
28489362 10.1021/acs.jmedchem.7b00247 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2

Data from ChEMBL 36 via Core Engine