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Compound Detail

CHEMBL4465593

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CCC(Nc1ncnc(N)c1C#N)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4465593
Phase Preclinical
Structure Type MOL
InChI Key VWIMLHAFYQSOAL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

467.9
MW (Da)
3.71
ALogP
8
HBA
2
HBD
137.4
PSA (Ų)
0.58
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 C21H18ClN7O2S
MW 467.94
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.20

Activity Summary

IC50 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha IC50 = 12.0 nM 7.92 Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid s... 30878826

Literature References

PubMed DOI Target Context # Activities
30878826 10.1016/j.ejmech.2019.03.005 PI3-kinase p110-delta/p85-alpha 1
30878826 10.1016/j.ejmech.2019.03.005 SU-DHL-6 1

Data from ChEMBL 36 via Core Engine