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Compound Detail

CHEMBL5219349

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Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c2ccccc2c1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5219349
Phase Preclinical
Structure Type MOL
InChI Key JBKRLZPXWNTYBD-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

437.4
MW (Da)
4.67
ALogP
5
HBA
1
HBD
87.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H14F3N3O3
MW 437.38
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.90

Activity Summary

IC50 11 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Branched-chain-amino-acid aminotransferase, cytosolic
CHEMBL4679
 IC50 7.16 6.5567 70.0 3
Branched-chain-amino-acid aminotransferase, mitochondrial
CHEMBL3616354
 IC50 6.57 6.1233 270.0 3
Unchecked
CHEMBL612545
 IC50 6.11 5.522 780.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Branched-chain-amino-acid aminotransferase, cytosolic IC50 = 70.0 nM 7.16 Inhibition of N-terminal his-tagged human recombinant BCAT1 expressed in Escheri... 36261130
Branched-chain-amino-acid aminotransferase, cytosolic IC50 = 90.0 nM 7.05 Inhibition of N-terminal his-tagged human recombinant BCAT1 expressed in Escheri... 36261130
Branched-chain-amino-acid aminotransferase, mitochondrial IC50 = 270.0 nM 6.57 Inhibition of human recombinant BCAT2 using leucine and alpha-KG as substrate in... 36261130
Branched-chain-amino-acid aminotransferase, mitochondrial IC50 = 290.0 nM 6.54 Inhibition of human recombinant BCAT2 using leucine and alpha-KG as substrate in... 36261130
Unchecked IC50 = 780.0 nM 6.11 Upregulation of BCAA expression in human MDA-MB-231 cells 36261130
Unchecked IC50 = 2700.0 nM 5.57 Upregulation of BCAA expression in human U-87 MG cells 36261130
Branched-chain-amino-acid aminotransferase, cytosolic IC50 = 3500.0 nM 5.46 Inhibition of N-terminal his-tagged human recombinant BCAT1 expressed in Escheri... 36261130
Unchecked IC50 = 4700.0 nM 5.33 Upregulation of BCAA expression in human MDA-MB-231 cells 36261130
Unchecked IC50 = 5000.0 nM 5.3 Upregulation of BCAA expression in human U-87 MG cells 36261130
Unchecked IC50 = 5000.0 nM 5.3 Upregulation of BCAA expression in human MDA-MB-231 cells 36261130
Branched-chain-amino-acid aminotransferase, mitochondrial IC50 = 5500.0 nM 5.26 Inhibition of human recombinant BCAT2 using leucine and alpha-KG as substrate in... 36261130

Literature References

PubMed DOI Target Context # Activities
36261130 10.1021/acs.jmedchem.2c00441 ADMET 6
36261130 10.1021/acs.jmedchem.2c00441 Unchecked 6
36261130 10.1021/acs.jmedchem.2c00441 Branched-chain-amino-acid aminotransferase, cytosolic 3
36261130 10.1021/acs.jmedchem.2c00441 Branched-chain-amino-acid aminotransferase, mitochondrial 3

Data from ChEMBL 36 via Core Engine