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Compound Detail

CHEMBL569804

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

Basic Information

ChEMBL ID CHEMBL569804
Phase Preclinical
Structure Type MOL
InChI Key KLIHDSZCFUNFRP-CMBBICFISA-M
Parent Compound CHEMBL1615689
Active Moiety CHEMBL1615689
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
2.03
ALogP
7
HBA
2
HBD
142.5
PSA (Ų)
0.58
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 C14H15N4NaO5S2
MW 406.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.80

Activity Summary

Ki 5 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.46 8.46 3.5 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.2 8.2 6.3 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.98 6.98 104.0 1
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 5.06 5.06 8710.0 1
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)
CHEMBL5767
 Ki 5.04 5.04 9030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 3.5 nM 8.46 Inhibition of human recombinant CA9 catalytic domain expressed in Sf9 cells by s... 19773173
Carbonic anhydrase 12 Ki = 6.3 nM 8.2 Inhibition of human recombinant CA12 catalytic domain expressed in Sf9 cells by ... 19773173
Carbonic anhydrase 2 Ki = 104.0 nM 6.98 Inhibition of human cloned full length carbonic anhydrase 2 by stopped flow CO2 ... 19651511
Beta-carbonic anhydrase 1 Ki = 8710.0 nM 5.06 Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 b... 19651511
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) Ki = 9030.0 nM 5.04 Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 b... 19651511

Literature References

PubMed DOI Target Context # Activities
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