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Compound Detail

CHEMBL218644

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N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL218644
Phase Preclinical
Structure Type MOL
InChI Key HMNYAPVDRLKBJH-STQMWFEESA-N
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

476.4
MW (Da)
0.56
ALogP
6
HBA
5
HBD
158.8
PSA (Ų)
0.29
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H22BrN3O6S
MW 476.35
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.05

Activity Summary

Ki 6 meas. best 7.1
IC50 5 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lactoylglutathione lyase
CHEMBL2424
 Ki 7.1 5.926 80.0 5
Lactoylglutathione lyase
CHEMBL2424
 IC50 5.92 4.922 1200.0 5
Glyoxalase I
CHEMBL6057
 Ki 5.2 5.2 6280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lactoylglutathione lyase Ki = 80.0 nM 7.1 Inhibition of GLO1 (unknown origin) 24856185
Lactoylglutathione lyase Ki = 170.0 nM 6.77 Inhibition of Glyoxalase-1 (unknown origin) using GSH and MGO as substrates prei... 31879183
Lactoylglutathione lyase IC50 = 1200.0 nM 5.92 Inhibition of human recombinant GLO1 expressed in Escherichia coli BL21 assessed... 23122816
Lactoylglutathione lyase Ki = 4300.0 nM 5.37 Compound was evaluated for inhibition of Saccharomyces cerevisiae glyoxalase-I b... 9871526
Lactoylglutathione lyase Ki = 4466.84 nM 5.35 Inhibition constant of compound against binding of Yeast Glyoxalase I 3290487
Glyoxalase I Ki = 6280.0 nM 5.2 Inhibition of yeast glyoxalase 1 19610604
Lactoylglutathione lyase IC50 = 8200.0 nM 5.09 Compound was evaluated for inhibition of Saccharomyces cerevisiae glyoxalase-I, ... 9871526
Lactoylglutathione lyase Ki = 9140.0 nM 5.04 Ability to inhibit yeast glyoxalase I enzyme in 0.05 M phosphate buffer, pH 6.6,... 10206549
Lactoylglutathione lyase IC50 = 23000.0 nM 4.64 Inhibition of human recombinant His-tagged Glyoxalase 1 expressed in Sf21-Baculo... 18258440
Lactoylglutathione lyase IC50 = 33200.0 nM 4.48 Inhibition of human recombinant glyoxalase 1 assessed as S-D-lactoylglutathione ... 20801663
Lactoylglutathione lyase IC50 = 33200.0 nM 4.48 Inhibition of recombinant human His-tagged glyoxalase 1 expressed in Escherichia... 21669529

Literature References

PubMed DOI Target Context # Activities
9871526 10.1016/s0960-894x(98)00116-4 Lactoylglutathione lyase 2
833829 10.1021/jm00211a015 Unchecked 2
10206549 10.1016/s0960-894x(99)00097-9 Lactoylglutathione lyase 1
10821719 10.1021/jm990259w Trypanosoma brucei 1
10821719 10.1021/jm990259w Leishmania donovani 1
10821719 10.1021/jm990259w Trypanosoma cruzi 1
10821719 10.1021/jm990259w K562 1
3290487 10.1021/jm00402a025 Lactoylglutathione lyase 1
16997560 10.1016/j.bmcl.2006.08.121 ADMET 1
18258440 10.1016/j.bmc.2008.01.031 Lactoylglutathione lyase 1
19610604 10.1021/jm900382u Glyoxalase I 1
20801663 10.1016/j.bmc.2010.08.012 Lactoylglutathione lyase 1
21669529 10.1016/j.bmcl.2011.05.046 Lactoylglutathione lyase 1
23122816 10.1016/j.bmcl.2012.10.045 Lactoylglutathione lyase 1
24856185 10.1016/j.bmc.2014.04.055 Lactoylglutathione lyase 1
31879183 10.1016/j.bmc.2019.115243 Lactoylglutathione lyase 1

Data from ChEMBL 36 via Core Engine