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Compound Detail

CHEMBL164585

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Basic Information

ChEMBL ID CHEMBL164585
Phase Preclinical
Structure Type MOL
InChI Key YNVOMSDITJMNET-UHFFFAOYSA-N
3
Targets
9
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

128.2
MW (Da)
1.45
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C5H4O2S
MW 128.15
Aromatic Rings 1
Heavy Atoms 8
NP-Likeness -2.04

Activity Summary

IC50 4 meas. best 5.36
Ki 3 meas. best 5.09
Kd 2 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Lck
CHEMBL258
 Kd 6.58 6.58 260.0 1
Tyrosine-protein kinase Fyn
CHEMBL1841
 Kd 6.16 6.16 700.0 1
D-amino-acid oxidase
CHEMBL5485
 IC50 5.36 4.75 4400.0 3
D-amino-acid oxidase
CHEMBL5485
 Ki 5.09 4.7967 8160.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase Lck Kd = 260.0 nM 6.58 Dissociation constant for binding to SH2 domain of p56 lck tyrosine kinase 10072676
Tyrosine-protein kinase Fyn Kd = 700.0 nM 6.16 Dissociation constant for binding to SH2 domain of Fyn protein kinase 10072676
D-amino-acid oxidase IC50 = 4400.0 nM 5.36 Inhibition of human DAO using D-serine as substrate after 20 mins in presence of... 30265959
D-amino-acid oxidase Ki = 8160.0 nM 5.09 Inhibition of human recombinant N-terminal His-tagged DAO expressed in Escherich... 23391306
D-amino-acid oxidase Ki = 20600.0 nM 4.69 Inhibition of human recombinant N-terminal His-tagged DAO Y224A mutant expressed... 23391306
D-amino-acid oxidase Ki = 24700.0 nM 4.61 Inhibition of human recombinant N-terminal His-tagged DAO Y224F mutant expressed... 23391306
D-amino-acid oxidase IC50 = 26000.0 nM 4.58 Inhibition of human recombinant N-terminal His-tagged DAO expressed in Escherich... 23391306
D-amino-acid oxidase IC50 = 49200.0 nM 4.31 Inhibition of human recombinant N-terminal His-tagged DAO expressed in Escherich... 23391306

Literature References

PubMed DOI Target Context # Activities
23391306 10.1021/jm3017865 D-amino-acid oxidase 13
23391306 10.1021/jm3017865 HEK293 2
23391306 10.1021/jm3017865 Unchecked 2
23391306 10.1021/jm3017865 Serine racemase 2
23391306 10.1021/jm3017865 D-aspartate oxidase 2
10072676 10.1021/jm980663f Tyrosine-protein kinase Lck 1
10072676 10.1021/jm980663f Tyrosine-protein kinase Fyn 1
30265959 10.1016/j.ejmech.2018.09.040 D-amino-acid oxidase 1

Data from ChEMBL 36 via Core Engine