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Compound Detail

CHEMBL4780867

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C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4780867
Phase Preclinical
Structure Type MOL
InChI Key HJFHBVCVDRZKOR-NSHDSACASA-N
5
Targets
5
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
3.72
ALogP
7
HBA
2
HBD
105.4
PSA (Ų)
0.55
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 C20H15F2N7
MW 391.39
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.58

Activity Summary

IC50 5 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 8.44 8.44 3.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.24 7.24 57.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.72 6.72 191.0 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 6.35 6.35 450.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 4.51 4.51 30600.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 29.67 mL.min-1.kg-1 Rattus norvegicus
CL 300.0 mL.min-1.kg-1 Rattus norvegicus
Fu 0.11 - Homo sapiens
Fu 0.1 - 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 = 3.6 nM 8.44 Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110delta/p... 26652588
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 57.3 nM 7.24 Inhibition of PI3Kdelta in antiIgM/CD40L-induced human B cells assessed as reduc... 26652588
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 191.0 nM 6.72 Inhibition of recombinant full length N-terminal polyHis-tagged PI3Kgamma (114 t... 26652588
PI3K p110 beta/p85 alpha IC50 = 450.0 nM 6.35 Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110beta/p8... 26652588
PI3-kinase p110-alpha/p85-alpha IC50 = 30600.0 nM 4.51 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 6
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 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta 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