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Compound Detail

CHEMBL177837

BROMOPYRUVATE
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O=C(O)C(=O)CBr
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL177837
Name BROMOPYRUVATE
Phase Preclinical
Structure Type MOL
InChI Key PRRZDZJYSJLDBS-UHFFFAOYSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

167.0
MW (Da)
0.03
ALogP
2
HBA
1
HBD
54.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C3H3BrO3
MW 166.96
Aromatic Rings 0
Heavy Atoms 7
NP-Likeness 0.52

Activity Summary

IC50 8 meas. best 5.59
Ki 3 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.59 5.2717 2570.0 6
Escherichia coli
CHEMBL354
 IC50 5.52 5.52 3000.0 1
Unchecked
CHEMBL612545
 Ki 5.42 5.42 3800.0 1
Isocitrate lyase 1
CHEMBL4295587
 IC50 4.76 4.76 17500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2570.0 nM 5.59 Inhibition of bacterial NDM-1 expressed in Escherichia coli BL21 (DE3) using mer... 33862468
Unchecked IC50 = 2570.0 nM 5.59 Inhibition of NDM-1 (unknown origin) using cefazolin as substrate incubated for ... 34225181
Unchecked IC50 = 2570.0 nM 5.59 Inhibition of NDM-1 (unknown origin) 34391033
Unchecked IC50 = 2570.0 nM 5.59 Inhibition of Escherichia coli metallo-beta-lactamase NDM-1 assessed as substrat... 32707526
Escherichia coli IC50 = 3000.0 nM 5.52 Antibacterial activity against Escherichia coli assessed as reduction in bacteri... 38128237
Unchecked Ki = 3800.0 nM 5.42 Binding affinity to NDM-1 (unknown origin) assessed as kinetic constant using ce... 34225181
Isocitrate lyase 1 IC50 = 17500.0 nM 4.76 Inhibition of Mycobacterium tuberculosis ICL1 expressed in Escherichia coli BL21... 30108733
Unchecked IC50 = 18700.0 nM 4.73 Inhibition of bacterial VIM-2 expressed in Escherichia coli BL21 (DE3) using mer... 33862468
Unchecked IC50 = 28900.0 nM 4.54 Inhibition of bacterial IMP-1 using meropenem as substrate incubated for 1 hr by... 33862468

Literature References

PubMed DOI Target Context # Activities
33862468 10.1016/j.bmc.2021.116128 Unchecked 5
30108733 10.1039/C7MD00456G Isocitrate lyase 1 3
34225181 10.1016/j.ejmech.2021.113667 Unchecked 3
36584238 10.1021/acs.jmedchem.2c01612 A549 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
7241506 10.1021/jm00137a004 Escherichia coli 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.1039/C9MD00107G 4-hydroxy-tetrahydrodipicolinate synthase 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
34391033 10.1016/j.ejmech.2021.113747 Unchecked 1
32707526 10.1016/j.ejmech.2020.112573 Unchecked 1
38128237 10.1016/j.ejmech.2023.116058 Escherichia coli 1

Data from ChEMBL 36 via Core Engine