Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4798128

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(O)c1ccccc1/C=N/n1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4798128
Phase Preclinical
Structure Type MOL
InChI Key XSMSUIIFLHOLQH-OEAKJJBVSA-N
2
Targets
11
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
4.86
ALogP
5
HBA
2
HBD
83.3
PSA (Ų)
0.37
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16N4O2S
MW 400.46
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.44

Activity Summary

Ki 10 meas. best 7.4
Kd 1 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.4 6.0778 40.0 9
Unchecked
CHEMBL612545
 Kd 7.17 7.17 68.0 1
Metallo-beta-lactamase type 2
CHEMBL5465386
 Ki 5.38 5.38 4200.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 1.5 10^7/M Not specified

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 40.0 nM 7.4 Inhibition of beta-lactamase VIM4 (unknown origin) expressed in Escherichia coli... 32937203
Unchecked Ki = 40.0 nM 7.4 Binding affinity to VIM-4 (unknown origin) expressed in Escherichia coli BL21(DE... 36030663
Unchecked Kd = 68.0 nM 7.17 Binding affinity to beta-lactamase VIM-2 expressed in Escherichia coli BL21(DE3)... 32937203
Unchecked Ki = 200.0 nM 6.7 Inhibition of beta-lactamase VIM2 (unknown origin) expressed in Escherichia coli... 32937203
Unchecked Ki = 200.0 nM 6.7 Binding affinity to VIM-2 (unknown origin) expressed in Escherichia coli BL21(DE... 36030663
Unchecked Ki = 600.0 nM 6.22 Inhibition of beta-lactamase L1 (unknown origin) expressed in Escherichia coli B... 32937203
Unchecked Ki = 4000.0 nM 5.4 Inhibition of beta-lactamase CphA (unknown origin) expressed in Escherichia coli... 32937203
Unchecked Ki = 4200.0 nM 5.38 Inhibition of beta-lactamase NDM1 (unknown origin) expressed in Escherichia coli... 32937203
Metallo-beta-lactamase type 2 Ki = 4200.0 nM 5.38 Binding affinity to NDM1 (unknown origin) expressed in Escherichia coli BL21(DE3... 36030663
Unchecked Ki = 17700.0 nM 4.75 Inhibition of beta-lactamase IMP-1 (unknown origin) expressed in Escherichia col... 32937203
Unchecked Ki = 17700.0 nM 4.75 Binding affinity to IMP1 (unknown origin) expressed in Escherichia coli BL21(DE3... 36030663

Literature References

PubMed DOI Target Context # Activities
32937203 10.1016/j.ejmech.2020.112720 Unchecked 14
36030663 10.1016/j.bmc.2022.116964 Unchecked 3
36030663 10.1016/j.bmc.2022.116964 Metallo-beta-lactamase type 2 1

Data from ChEMBL 36 via Core Engine