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Compound Detail

CHEMBL5178658

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O=c1[nH]cc(CSc2ccc(C(F)(F)F)cc2)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5178658
Phase Preclinical
Structure Type MOL
InChI Key NWZNILNWDJYNJV-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
10
PK Parameters
17
Publications
0
Known Names

Molecular Properties

302.3
MW (Da)
2.37
ALogP
3
HBA
2
HBD
65.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H9F3N2O2S
MW 302.28
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.20

Activity Summary

EC50 2 meas. best 6.29
IC50 1 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D-amino-acid oxidase
CHEMBL5485
 IC50 7.04 7.04 92.0 1
D-amino-acid oxidase
CHEMBL2331068
 EC50 6.29 6.29 510.0 1
D-amino-acid oxidase
CHEMBL5485
 EC50 6.22 6.22 600.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 14.0 mL.min-1.g-1 Homo sapiens
CL 14.0 mL.min-1.g-1 Mus musculus
CL 0.003 mL.min-1.kg-1 Mus musculus
F 73.0 % Mus musculus
Fu 0.09 - Mus musculus
Fu 0.052 - Mus musculus
Fu 3746.0 ng/g Mus musculus
Fu 4750.0 ng/g Mus musculus
Fu 3206.0 ng/g Mus musculus
T1/2 2.9 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D-amino-acid oxidase IC50 = 92.0 nM 7.04 Inhibition of recombinant full length human DAO preincubated with compound for 2... 35482677
D-amino-acid oxidase EC50 = 510.0 nM 6.29 Inhibition of full length mouse DAO transfected with CHO-K1 cells incubated for ... 35482677
D-amino-acid oxidase EC50 = 600.0 nM 6.22 Inhibition of full length human DAO transfected in CHO-K1 cells incubated for 30... 35482677

Literature References

PubMed DOI Target Context # Activities
35482677 10.1021/acs.jmedchem.2c00118 ADMET 25
35482677 10.1021/acs.jmedchem.2c00118 Unchecked 11
35482677 10.1021/acs.jmedchem.2c00118 D-amino-acid oxidase 3
35482677 10.1021/acs.jmedchem.2c00118 HepG2 2
35482677 10.1021/acs.jmedchem.2c00118 Mus musculus 2
35482677 10.1021/acs.jmedchem.2c00118 Polyunsaturated fatty acid 5-lipoxygenase 1
35482677 10.1021/acs.jmedchem.2c00118 Adenosine receptor A3 1
35482677 10.1021/acs.jmedchem.2c00118 Glucocorticoid receptor 1
35482677 10.1021/acs.jmedchem.2c00118 Peroxisome proliferator-activated receptor gamma 1
35482677 10.1021/acs.jmedchem.2c00118 Prostaglandin G/H synthase 2 1
35482677 10.1021/acs.jmedchem.2c00118 Cytochrome P450 3A4 1
35482677 10.1021/acs.jmedchem.2c00118 Cytochrome P450 2D6 1
35482677 10.1021/acs.jmedchem.2c00118 Cytochrome P450 2C9 1
35482677 10.1021/acs.jmedchem.2c00118 Cytochrome P450 2C19 1
35482677 10.1021/acs.jmedchem.2c00118 Cytochrome P450 2C8 1
35482677 10.1021/acs.jmedchem.2c00118 Cytochrome P450 1A2 1
35482677 10.1021/acs.jmedchem.2c00118 No relevant target 1

Data from ChEMBL 36 via Core Engine