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Compound Detail

CHEMBL4551635

BAY-069
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Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c2ccccc2c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4551635
Name BAY-069
Phase Preclinical
Structure Type MOL
InChI Key UNSHMXUHOHBLIQ-UHFFFAOYSA-N
3
Targets
17
Activities
2
Assay Types
9
PK Parameters
20
Publications
0
Known Names

Molecular Properties

446.8
MW (Da)
5.45
ALogP
4
HBA
1
HBD
64.1
PSA (Ų)
0.45
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C22H14ClF3N2O3
MW 446.81
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.73

Activity Summary

IC50 15 meas. best 7.57
Ki 2 meas. best 7.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Branched-chain-amino-acid aminotransferase, cytosolic
CHEMBL4679
 IC50 7.57 6.778 27.0 5
Unchecked
CHEMBL612545
 Ki 7.13 7.13 73.3 2
Branched-chain-amino-acid aminotransferase, mitochondrial
CHEMBL3616354
 IC50 6.89 6.256 130.0 5
Unchecked
CHEMBL612545
 IC50 6.06 5.8775 874.0 4

Pharmacokinetic Data

Parameter Value Units Species
CL 10.67 mL.min-1.kg-1 Rattus norvegicus
CL 1.833 mL.min-1.kg-1 Homo sapiens
CL 30.0 mL.min-1.kg-1 Rattus norvegicus
F 89.0 % Rattus norvegicus
F 92.0 % Homo sapiens
F 56.0 % Rattus norvegicus
Fu 0.0014 - Mus musculus
Fu 0.00055 - Rattus norvegicus
T1/2 1.6 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Branched-chain-amino-acid aminotransferase, cytosolic IC50 = 27.0 nM 7.57 Biochemical assay (BCAT1) -
Branched-chain-amino-acid aminotransferase, cytosolic IC50 = 31.0 nM 7.51 Inhibition of N-terminal his-tagged human recombinant BCAT1 expressed in Escheri... 36261130
Unchecked Ki = 74.19 nM 7.13 GPCRScan assay: inhibition of GABA/PBR -
Unchecked Ki = 73.28 nM 7.13 GPCRScan assay: inhibition of GABA/PBR -
Branched-chain-amino-acid aminotransferase, mitochondrial IC50 = 130.0 nM 6.89 Biochemical assay (BCAT2) -
Branched-chain-amino-acid aminotransferase, mitochondrial IC50 = 153.0 nM 6.82 Inhibition of human recombinant BCAT2 using leucine and alpha-KG as substrate in... 36261130
Branched-chain-amino-acid aminotransferase, cytosolic IC50 = 186.0 nM 6.73 Inhibition of N-terminal his-tagged human recombinant BCAT1 expressed in Escheri... 36261130
Branched-chain-amino-acid aminotransferase, cytosolic IC50 = 358.0 nM 6.45 Cellular mechanistic assay – BCAA measurement (U-87-MG cells) -
Branched-chain-amino-acid aminotransferase, mitochondrial IC50 = 874.0 nM 6.06 Cellular mechanistic assay – BCAA measurement (MDA-MB-231 cells) -
Unchecked IC50 = 874.0 nM 6.06 Upregulation of BCAA expression in human MDA-MB-231 cells 36261130
Unchecked IC50 = 1000.0 nM 6.0 Upregulation of BCAA expression in human MDA-MB-231 cells 36261130
Branched-chain-amino-acid aminotransferase, mitochondrial IC50 = 1160.0 nM 5.94 Inhibition of human recombinant BCAT2 using leucine and alpha-KG as substrate in... 36261130
Unchecked IC50 = 1800.0 nM 5.75 Upregulation of BCAA expression in human U-87 MG cells 36261130
Unchecked IC50 = 2000.0 nM 5.7 Upregulation of BCAA expression in human U-87 MG cells 36261130
Branched-chain-amino-acid aminotransferase, cytosolic IC50 = 2320.0 nM 5.63 Inhibition of N-terminal his-tagged human recombinant BCAT1 expressed in Escheri... 36261130
Branched-chain-amino-acid aminotransferase, mitochondrial IC50 = 2680.0 nM 5.57 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 20
- 10.6019/CHEMBL4507325 Unchecked 14
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
36261130 10.1021/acs.jmedchem.2c00441 Unchecked 11
- 10.6019/CHEMBL5303304 HEK-293T 10
- 10.6019/CHEMBL5303304 U2OS 10
- 10.6019/CHEMBL5303304 Fibroblast 6
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507325 D(2) dopamine receptor 3
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
- 10.6019/CHEMBL4507325 Muscarinic acetylcholine receptor M4 2
- 10.6019/CHEMBL4507325 Muscarinic acetylcholine receptor M3 2
- 10.6019/CHEMBL4507325 Kappa-type opioid receptor 2
- 10.6019/CHEMBL4507325 Muscarinic acetylcholine receptor M2 2
- 10.6019/CHEMBL4507325 Alpha-2C adrenergic receptor 2
- 10.6019/CHEMBL4507325 Alpha-2B adrenergic receptor 2
- 10.6019/CHEMBL4507325 Delta-type opioid receptor 2

Data from ChEMBL 36 via Core Engine