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Compound Detail

CHEMBL5430378

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Nc1c(C(=O)N/N=C/c2ccc(O)cc2)cnn1-c1ccc(S(N)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5430378
Phase Preclinical
Structure Type MOL
InChI Key CDNINLNBPIYEHO-AWQFTUOYSA-N
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
0.57
ALogP
8
HBA
4
HBD
165.7
PSA (Ų)
0.36
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16N6O4S
MW 400.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.97

Activity Summary

Ki 4 meas. best 8.24
IC50 3 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.24 8.24 5.8 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.57 7.57 26.9 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.31 7.31 48.9 1
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 7.22 7.22 60.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.88 6.88 133.5 1
Protein-lysine 6-oxidase
CHEMBL2249
 IC50 5.72 5.72 1900.0 1
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 4.9 4.9 12500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 5.8 nM 8.24 Binding affinity to human CA12 assessed as inhibition constant by stopped flow k... 36796297
Carbonic anhydrase 2 Ki = 26.9 nM 7.57 Binding affinity to human CA2 assessed as inhibition constant by stopped flow ki... 36796297
Carbonic anhydrase 9 Ki = 48.9 nM 7.31 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 1 Ki = 133.5 nM 6.88 Binding affinity to human CA1 assessed as inhibition constant by stopped flow ki... 36796297
Protein-lysine 6-oxidase IC50 = 1900.0 nM 5.72 Inhibition of LOX (unknown origin) using arachidonic/linoleic acid as substrate ... 36796297
Prostaglandin G/H synthase 1 IC50 = 12500.0 nM 4.9 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 Rattus norvegicus 7
36796297 10.1016/j.ejmech.2023.115180 Mus musculus 2
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
36796297 10.1016/j.ejmech.2023.115180 ADMET 1

Data from ChEMBL 36 via Core Engine