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Compound Detail

CHEMBL4784595

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C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4784595
Phase Preclinical
Structure Type MOL
InChI Key CJJJMUGTTBYKLR-NSHDSACASA-N
5
Targets
7
Activities
1
Assay Types
5
PK Parameters
9
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
2.98
ALogP
8
HBA
2
HBD
118.3
PSA (Ų)
0.56
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 C19H15FN8
MW 374.38
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.87

Activity Summary

IC50 7 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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.8 7.2167 16.0 3
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 5.45 5.45 3530.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 4.9 4.9 12600.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 4.53 4.53 29400.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 16.17 mL.min-1.kg-1 Rattus norvegicus
CL 73.33 mL.min-1.kg-1 Rattus norvegicus
F 58.0 % Rattus norvegicus
Fu 0.27 - Homo sapiens
Fu 0.22 - 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 = 12.0 nM 7.92 Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110delta/p... 26652588
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 16.0 nM 7.8 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 = 107.0 nM 6.97 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 = 131.0 nM 6.88 Inhibition of PI3kdelta in anti-IgD-induced human whole blood cells assessed as ... 26652588
PI3K p110 beta/p85 alpha IC50 = 3530.0 nM 5.45 Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110beta/p8... 26652588
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 12600.0 nM 4.9 Inhibition of recombinant full length N-terminal polyHis-tagged PI3Kgamma (114 t... 26652588
PI3-kinase p110-alpha/p85-alpha IC50 = 29400.0 nM 4.53 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 ADMET 7
26652588 10.1021/acs.jmedchem.5b01651 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 4
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