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Compound Detail

CHEMBL4763925

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C[C@H](Nc1ncnc(N)c1C#N)c1nc2cc(F)ccc2n1-c1cccc(S(C)(=O)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4763925
Phase Preclinical
Structure Type MOL
InChI Key NECJQZONAPGIJP-LBPRGKRZSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
2.99
ALogP
9
HBA
2
HBD
139.6
PSA (Ų)
0.47
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 4
Heavy Atoms 32
NP-Likeness -1.96

Activity Summary

IC50 6 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.08 8.08 8.3 2
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 6.75 6.75 176.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 4.85 4.85 14000.0 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 4.5 4.5 31800.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 4.48 4.48 33200.0 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 delta isoform IC50 = 8.3 nM 8.08 Inhibition of PI3Kdelta in antiIgM/CD40L-induced human B cells assessed as reduc... 26652588
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 8.3 nM 8.08 Inhibition of PI3Kdelta in antiIgM/CD40L-induced human B cells assessed as reduc... 26652588
PI3-kinase p110-delta/p85-alpha IC50 = 176.0 nM 6.75 Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110delta/p... 26652588
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 14000.0 nM 4.85 Inhibition of recombinant full length N-terminal polyHis-tagged PI3Kgamma (114 t... 26652588
PI3K p110 beta/p85 alpha IC50 = 31800.0 nM 4.5 Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110beta/p8... 26652588
PI3-kinase p110-alpha/p85-alpha IC50 = 33200.0 nM 4.48 Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110alpha/p... 26652588

Literature References

PubMed DOI Target Context # Activities
26652588 10.1021/acs.jmedchem.5b01651 Unchecked 3
26652588 10.1021/acs.jmedchem.5b01651 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
26652588 10.1021/acs.jmedchem.5b01651 PI3-kinase p110-alpha/p85-alpha 1
26652588 10.1021/acs.jmedchem.5b01651 PI3K p110 beta/p85 alpha 1
26652588 10.1021/acs.jmedchem.5b01651 PI3-kinase p110-delta/p85-alpha 1
26652588 10.1021/acs.jmedchem.5b01651 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1

Data from ChEMBL 36 via Core Engine