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Compound Detail

CHEMBL4790186

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C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cc(F)cc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4790186
Phase Preclinical
Structure Type MOL
InChI Key FXIHQUPVPUKVJH-JTQLQIEISA-N
5
Targets
7
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names

Molecular Properties

409.4
MW (Da)
3.86
ALogP
7
HBA
2
HBD
105.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14F3N7
MW 409.38
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.55

Activity Summary

IC50 7 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 9.4 9.4 0.4 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.36 7.72 4.4 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL2216745
 IC50 8.35 8.35 4.5 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.57 6.57 270.0 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 6.27 6.27 540.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 44.0 mL.min-1.kg-1 Rattus norvegicus
CL 338.33 mL.min-1.kg-1 Rattus norvegicus
Fu 0.12 - Homo sapiens
Fu 0.13 - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha IC50 = 0.4 nM 9.4 Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110delta/p... 26652588
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 4.4 nM 8.36 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 = 4.5 nM 8.35 Inhibition of PI3Kdelta in Balb/c mouse B cells assessed as inhibition of antiIg... 26652588
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 19.0 nM 7.72 Inhibition of PI3kdelta in anti-IgD-induced human whole blood cells assessed as ... 26652588
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 84.0 nM 7.08 Inhibition of PI3kdelta in anti-IgD-induced human whole blood cells assessed as ... 26652588
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 270.0 nM 6.57 Inhibition of recombinant full length N-terminal polyHis-tagged PI3Kgamma (114 t... 26652588
PI3K p110 beta/p85 alpha IC50 = 540.0 nM 6.27 Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110beta/p8... 26652588

Literature References

PubMed DOI Target Context # Activities
26652588 10.1021/acs.jmedchem.5b01651 ADMET 6
26652588 10.1021/acs.jmedchem.5b01651 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 5
26652588 10.1021/acs.jmedchem.5b01651 Unchecked 3
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
26652588 10.1021/acs.jmedchem.5b01651 No relevant target 1
26652588 10.1021/acs.jmedchem.5b01651 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine