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Compound Detail

CHEMBL4177035

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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 CHEMBL4177035
Phase Preclinical
Structure Type MOL
InChI Key ZOUTYVWHWSUKPL-NOZJJQNGSA-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 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.39 6.098 41.0 10
Beta-lactamase VIM-1
CHEMBL5465387
 IC50 6.28 6.28 526.0 1
Metallo-beta-lactamase type 2
CHEMBL5465386
 IC50 4.61 4.61 24810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 41.0 nM 7.39 Inhibition of IMP1 (unknown origin) 35988449
Unchecked IC50 = 50.0 nM 7.3 Inhibition of N-terminal his-tagged bacterial VIM2 (27 to 266 residues) expresse... 29353720
Unchecked IC50 = 54.95 nM 7.26 Inhibition of N-terminal his-tagged bacterial VIM2 (27 to 266 residues) expresse... 29353720
Unchecked IC50 = 55.0 nM 7.26 Inhibition of VIM2 (unknown origin) 35988449
Unchecked IC50 = 175.0 nM 6.76 Inhibition of VIM5 (unknown origin) 35988449
Beta-lactamase VIM-1 IC50 = 526.0 nM 6.28 Inhibition of VIM1 (unknown origin) 35988449
Unchecked IC50 = 890.0 nM 6.05 Inhibition of SPM1 (unknown origin) 35988449
Unchecked IC50 = 1630.0 nM 5.79 Inhibition of BCl1 (unknown origin) 35988449
Unchecked IC50 = 16210.0 nM 4.79 Inhibition of L1 (unknown origin) 35988449
Metallo-beta-lactamase type 2 IC50 = 24810.0 nM 4.61 Inhibition of NDM1 (unknown origin) 35988449
Unchecked IC50 = 64565.42 nM 4.19 Inhibition of N-terminal his-tagged bacterial NDM1 expressed in Escherichia coli... 29353720
Unchecked IC50 = 64770.0 nM 4.19 Inhibition of N-terminal his-tagged bacterial NDM1 expressed in Escherichia coli... 29353720

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