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Compound Detail

CHEMBL4785086

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CC(=O)Nc1cc2nc(-c3cc4c(c(C(F)(F)F)c3)C(=O)N([C@@H](C)C3CC3)C4)ccn2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4785086
Phase Preclinical
Structure Type MOL
InChI Key LFDGWINKLUZIEU-NSHDSACASA-N
5
Targets
6
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names

Molecular Properties

443.4
MW (Da)
4.13
ALogP
5
HBA
1
HBD
79.6
PSA (Ų)
0.66
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 C22H20F3N5O2
MW 443.43
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.09

Activity Summary

IC50 6 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.66 7.74 2.2 2
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 5.58 5.58 2610.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.34 5.34 4600.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 5.08 5.08 8340.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.92 4.92 12000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL - - 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 = 2.2 nM 8.66 Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma... 32865410
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 150.0 nM 6.82 Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosph... 32865410
PI3-kinase p110-delta/p85-alpha IC50 = 2610.0 nM 5.58 Inhibition of recombinant N-terminal GST-tagged full-length human PI3K p110delta... 32865410
Cytochrome P450 3A4 IC50 = 4600.0 nM 5.34 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incu... 32865410
PI3-kinase p110-alpha/p85-alpha IC50 = 8340.0 nM 5.08 Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alph... 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

Data from ChEMBL 36 via Core Engine