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Compound Detail

CHEMBL4782083

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C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(-c5cnn(C)c5)c4n3)cc(C(F)(F)F)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4782083
Phase Preclinical
Structure Type MOL
InChI Key CYAPSTHKVSVUQB-LBPRGKRZSA-N
6
Targets
7
Activities
1
Assay Types
1
PK Parameters
12
Publications
0
Known Names

Molecular Properties

481.5
MW (Da)
4.15
ALogP
7
HBA
1
HBD
94.3
PSA (Ų)
0.47
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 C24H22F3N7O
MW 481.48
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.20

Activity Summary

IC50 7 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.72 7.955 1.9 2
Cytochrome P450 3A4
CHEMBL340
 IC50 6.22 6.22 600.0 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 5.88 5.88 1310.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 5.71 5.71 1940.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.12 5.12 7500.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.92 4.92 12000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 13.0 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1.9 nM 8.72 Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma... 32865410
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 64.0 nM 7.19 Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosph... 32865410
Cytochrome P450 3A4 IC50 = 600.0 nM 6.22 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incu... 32865410
PI3-kinase p110-delta/p85-alpha IC50 = 1310.0 nM 5.88 Inhibition of recombinant N-terminal GST-tagged full-length human PI3K p110delta... 32865410
PI3-kinase p110-alpha/p85-alpha IC50 = 1940.0 nM 5.71 Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alph... 32865410
Cytochrome P450 1A2 IC50 = 7500.0 nM 5.12 Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate inc... 32865410
Cytochrome P450 2C19 IC50 = 12000.0 nM 4.92 Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substra... 32865410

Literature References

PubMed DOI Target Context # Activities
32865410 10.1021/acs.jmedchem.0c01203 ADMET 4
32865410 10.1021/acs.jmedchem.0c01203 Cytochrome P450 3A4 2
32865410 10.1021/acs.jmedchem.0c01203 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
32865410 10.1021/acs.jmedchem.0c01203 Unchecked 2
32865410 10.1021/acs.jmedchem.0c01203 Cytochrome P450 2C19 1
32865410 10.1021/acs.jmedchem.0c01203 PI3-kinase p110-alpha/p85-alpha 1
32865410 10.1021/acs.jmedchem.0c01203 PI3K p110 beta/p85 alpha 1
32865410 10.1021/acs.jmedchem.0c01203 PI3-kinase p110-delta/p85-alpha 1
32865410 10.1021/acs.jmedchem.0c01203 Cytochrome P450 1A2 1
32865410 10.1021/acs.jmedchem.0c01203 Cytochrome P450 2D6 1
32865410 10.1021/acs.jmedchem.0c01203 Cytochrome P450 2C9 1
34672584 10.1021/acs.jmedchem.1c01153 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine