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Compound Detail

CHEMBL4760138

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O=c1c2c(Cl)cccc2nc([C@@H]2CC3(CC3)CN2c2ncnc3[nH]cnc23)n1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4760138
Phase Preclinical
Structure Type MOL
InChI Key JMCOBLCEJSXBNG-SFHVURJKSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

469.9
MW (Da)
4.44
ALogP
7
HBA
1
HBD
92.6
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20ClN7O
MW 469.94
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -0.68

Activity Summary

IC50 3 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 7.89 7.89 13.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.95 6.95 113.0 1
Phosphatidylinositol 3-kinase regulatory subunit beta/Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3885615
 IC50 5.58 5.58 2641.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha IC50 = 13.0 nM 7.89 Inhibition of human full-length recombinant His-tagged PI3K p110delta/p85alpha e... 32078865
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 113.0 nM 6.95 Inhibition of recombinant human full-length His-tagged p110gamma expressed in ba... 32078865
Phosphatidylinositol 3-kinase regulatory subunit beta/Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 2641.0 nM 5.58 Inhibition of human full-length recombinant His-tagged PI3K p110beta/p85beta exp... 32078865

Literature References

PubMed DOI Target Context # Activities
32078865 10.1016/j.ejmech.2020.112143 Unchecked 3
34138567 10.1021/acs.jmedchem.1c00004 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
32078865 10.1016/j.ejmech.2020.112143 PI3-kinase p110-delta/p85-alpha 1
32078865 10.1016/j.ejmech.2020.112143 SU-DHL-6 1
32078865 10.1016/j.ejmech.2020.112143 PI3-kinase p110-alpha/p85-alpha 1
32078865 10.1016/j.ejmech.2020.112143 Phosphatidylinositol 3-kinase regulatory subunit beta/Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
32078865 10.1016/j.ejmech.2020.112143 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1

Data from ChEMBL 36 via Core Engine