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

CHEMBL5413403

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
Nc1c(C(=O)N/N=C/c2cccs2)cnn1-c1ccc(S(N)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5413403
Phase Preclinical
Structure Type MOL
InChI Key QGPDQLORMJTCKM-QGMBQPNBSA-N
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
0.93
ALogP
8
HBA
3
HBD
145.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14N6O3S2
MW 390.45
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.85

Activity Summary

Ki 4 meas. best 7.5
IC50 3 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.5 7.5 31.6 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.34 7.34 45.8 1
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 7.22 7.22 60.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.17 7.17 68.1 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.28 6.28 524.7 1
Protein-lysine 6-oxidase
CHEMBL2249
 IC50 5.6 5.6 2500.0 1
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 5.02 5.02 9500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 31.6 nM 7.5 Binding affinity to human CA12 assessed as inhibition constant by stopped flow k... 36796297
Carbonic anhydrase 9 Ki = 45.8 nM 7.34 Binding affinity to human CA9 assessed as inhibition constant by stopped flow ki... 36796297
Prostaglandin G/H synthase 2 IC50 = 60.0 nM 7.22 Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincu... 36796297
Carbonic anhydrase 2 Ki = 68.1 nM 7.17 Binding affinity to human CA2 assessed as inhibition constant by stopped flow ki... 36796297
Carbonic anhydrase 1 Ki = 524.7 nM 6.28 Binding affinity to human CA1 assessed as inhibition constant by stopped flow ki... 36796297
Protein-lysine 6-oxidase IC50 = 2500.0 nM 5.6 Inhibition of LOX (unknown origin) using arachidonic/linoleic acid as substrate ... 36796297
Prostaglandin G/H synthase 1 IC50 = 9500.0 nM 5.02 Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate preincu... 36796297

Literature References

PubMed DOI Target Context # Activities
36796297 10.1016/j.ejmech.2023.115180 Prostaglandin G/H synthase 1 1
36796297 10.1016/j.ejmech.2023.115180 Prostaglandin G/H synthase 2 1
36796297 10.1016/j.ejmech.2023.115180 Unchecked 1
36796297 10.1016/j.ejmech.2023.115180 Protein-lysine 6-oxidase 1
36796297 10.1016/j.ejmech.2023.115180 Carbonic anhydrase 1 1
36796297 10.1016/j.ejmech.2023.115180 Carbonic anhydrase 2 1
36796297 10.1016/j.ejmech.2023.115180 Carbonic anhydrase 9 1
36796297 10.1016/j.ejmech.2023.115180 Carbonic anhydrase 12 1

Data from ChEMBL 36 via Core Engine