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

CHEMBL274704

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
NS(=O)(=O)c1ccc(/N=N/c2ccc(NCS(=O)(=O)[O-])cc2)cc1.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL274704
Phase Preclinical
Structure Type MOL
InChI Key HDVREKMUKVJCEX-CMBBICFISA-M
Parent Compound CHEMBL1615816
Active Moiety CHEMBL1615816
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
2.01
ALogP
7
HBA
3
HBD
151.3
PSA (Ų)
0.52
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 C13H13N4NaO5S2
MW 392.39
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.96

Activity Summary

Ki 5 meas. best 8.27
EC50 1 meas. best 4.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.27 8.27 5.4 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.21 8.21 6.1 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.98 6.98 105.0 1
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 5.17 5.17 6780.0 1
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)
CHEMBL5767
 Ki 5.05 5.05 8900.0 1
Rattus norvegicus
CHEMBL376
 EC50 4.11 4.11 77230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 5.4 nM 8.27 Inhibition of human recombinant CA9 catalytic domain expressed in Sf9 cells by s... 19773173
Carbonic anhydrase 12 Ki = 6.1 nM 8.21 Inhibition of human recombinant CA12 catalytic domain expressed in Sf9 cells by ... 19773173
Carbonic anhydrase 2 Ki = 105.0 nM 6.98 Inhibition of human cloned full length carbonic anhydrase 2 by stopped flow CO2 ... 19651511
Beta-carbonic anhydrase 1 Ki = 6780.0 nM 5.17 Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 b... 19651511
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) Ki = 8900.0 nM 5.05 Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 b... 19651511
Rattus norvegicus EC50 = 77230.0 nM 4.11 Effective concentration required to inhibit A-beta-40 fibril formation in rat co... 14980659

Literature References

PubMed DOI Target Context # Activities
14980659 10.1016/j.bmcl.2003.12.086 Rattus norvegicus 2
14980659 10.1016/j.bmcl.2003.12.086 ADMET 1
19651511 10.1016/j.bmcl.2009.07.088 Carbonic anhydrase 2 1
19651511 10.1016/j.bmcl.2009.07.088 Beta-carbonic anhydrase 1 1
19651511 10.1016/j.bmcl.2009.07.088 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 1
19773173 10.1016/j.bmc.2009.09.003 Carbonic anhydrase 9 1
19773173 10.1016/j.bmc.2009.09.003 Carbonic anhydrase 12 1
19773173 10.1016/j.bmc.2009.09.003 Unchecked 1
19773173 10.1016/j.bmc.2009.09.003 No relevant target 1

Data from ChEMBL 36 via Core Engine