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Compound Detail

CHEMBL4169182

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C[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4169182
Phase Preclinical
Structure Type MOL
InChI Key ZOUTYVWHWSUKPL-RNCFNFMXSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

306.4
MW (Da)
1.85
ALogP
3
HBA
4
HBD
82.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18N2O3S
MW 306.39
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.10

Activity Summary

IC50 12 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.58 5.33 260.0 10
Beta-lactamase VIM-1
CHEMBL5465387
 IC50 4.47 4.47 33730.0 1
Metallo-beta-lactamase type 2
CHEMBL5465386
 IC50 4.19 4.19 64800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 260.0 nM 6.58 Inhibition of SPM1 (unknown origin) 35988449
Unchecked IC50 = 1071.52 nM 5.97 Inhibition of N-terminal his-tagged bacterial VIM2 (27 to 266 residues) expresse... 29353720
Unchecked IC50 = 1060.0 nM 5.97 Inhibition of N-terminal his-tagged bacterial VIM2 (27 to 266 residues) expresse... 29353720
Unchecked IC50 = 1060.0 nM 5.97 Inhibition of VIM2 (unknown origin) 35988449
Unchecked IC50 = 2187.0 nM 5.66 Inhibition of VIM5 (unknown origin) 35988449
Unchecked IC50 = 3980.0 nM 5.4 Inhibition of IMP1 (unknown origin) 35988449
Unchecked IC50 = 24547.09 nM 4.61 Inhibition of N-terminal his-tagged bacterial NDM1 expressed in Escherichia coli... 29353720
Unchecked IC50 = 24810.0 nM 4.61 Inhibition of N-terminal his-tagged bacterial NDM1 expressed in Escherichia coli... 29353720
Unchecked IC50 = 30400.0 nM 4.52 Inhibition of BCl1 (unknown origin) 35988449
Beta-lactamase VIM-1 IC50 = 33730.0 nM 4.47 Inhibition of VIM1 (unknown origin) 35988449
Metallo-beta-lactamase type 2 IC50 = 64800.0 nM 4.19 Inhibition of NDM1 (unknown origin) 35988449
Unchecked IC50 = 97300.0 nM 4.01 Inhibition of L1 (unknown origin) 35988449

Literature References

PubMed DOI Target Context # Activities
35988449 10.1016/j.ejmech.2022.114677 Unchecked 7
29353720 10.1016/j.ejmech.2018.01.032 Unchecked 4
35988449 10.1016/j.ejmech.2022.114677 Metallo-beta-lactamase type 2 1
35988449 10.1016/j.ejmech.2022.114677 Beta-lactamase VIM-1 1

Data from ChEMBL 36 via Core Engine