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Compound Detail

CHEMBL4795172

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Cc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4795172
Phase Preclinical
Structure Type MOL
InChI Key YMNINRDDCPNAGD-RQZCQDPDSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
3.21
ALogP
6
HBA
3
HBD
86.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14N4O2S
MW 326.38
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.27

Activity Summary

Ki 4 meas. best 6.4
IC50 1 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.4 5.07 400.0 4
Lactoylglutathione lyase
CHEMBL2424
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 400.0 nM 6.4 Inhibition of beta-lactamase VIM4 (unknown origin) expressed in Escherichia coli... 32937203
Unchecked Ki = 7000.0 nM 5.16 Inhibition of beta-lactamase VIM2 (unknown origin) expressed in Escherichia coli... 32937203
Lactoylglutathione lyase IC50 = 19000.0 nM 4.72 Inhibition of human Glyoxalase-1 expressed in Escherichia coli BL21 (DE3) 32937203
Unchecked Ki = 31000.0 nM 4.51 Inhibition of beta-lactamase L1 (unknown origin) expressed in Escherichia coli B... 32937203
Unchecked Ki = 62000.0 nM 4.21 Inhibition of beta-lactamase CphA (unknown origin) expressed in Escherichia coli... 32937203

Literature References

PubMed DOI Target Context # Activities
32937203 10.1016/j.ejmech.2020.112720 Unchecked 8
32937203 10.1016/j.ejmech.2020.112720 Lactoylglutathione lyase 1

Data from ChEMBL 36 via Core Engine