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Compound Detail

CHEMBL4550989

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

Basic Information

ChEMBL ID CHEMBL4550989
Phase Preclinical
Structure Type MOL
InChI Key NIQXEVVRDTYZBT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
3.20
ALogP
8
HBA
2
HBD
137.4
PSA (Ų)
0.61
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 C21H18FN7O2S
MW 451.49
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.25

Activity Summary

IC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 6.85 6.85 141.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha IC50 = 141.0 nM 6.85 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