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Compound Detail

CHEMBL4761193

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Oc1ccc(/C=N/n2c(-c3cccc(Br)c3)n[nH]c2=S)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4761193
Phase Preclinical
Structure Type MOL
InChI Key GTJCKABGEDEEKI-CAOOACKPSA-N
1
Targets
3
Activities
2
Assay Types
1
PK Parameters
1
Publications
0
Known Names

Molecular Properties

391.2
MW (Da)
3.66
ALogP
6
HBA
3
HBD
86.4
PSA (Ų)
0.47
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 C15H11BrN4O2S
MW 391.25
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.48

Activity Summary

Ki 2 meas. best 6.21
Kd 1 meas. best 6.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 6.49 6.49 323.0 1
Unchecked
CHEMBL612545
 Ki 6.21 5.55 620.0 2

Pharmacokinetic Data

Parameter Value Units Species
Ka 3.1 10^6/M Not specified

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 323.0 nM 6.49 Binding affinity to beta-lactamase VIM-2 expressed in Escherichia coli BL21(DE3)... 32937203
Unchecked Ki = 620.0 nM 6.21 Inhibition of beta-lactamase VIM2 (unknown origin) expressed in Escherichia coli... 32937203
Unchecked Ki = 13000.0 nM 4.89 Inhibition of beta-lactamase VIM4 (unknown origin) expressed in Escherichia coli... 32937203

Literature References

PubMed DOI Target Context # Activities
32937203 10.1016/j.ejmech.2020.112720 Unchecked 12

Data from ChEMBL 36 via Core Engine