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Compound Detail

CHEMBL16909

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Nc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL16909
Phase Preclinical
Structure Type MOL
InChI Key JSHXITVMUADQEA-FOCLMDBBSA-N
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

276.3
MW (Da)
2.33
ALogP
5
HBA
2
HBD
110.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H12N4O2S
MW 276.32
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.05

Activity Summary

Ki 5 meas. best 8.22
EC50 1 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.22 8.22 6.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.14 8.14 7.3 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.97 6.97 106.0 1
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 5.14 5.14 7200.0 1
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)
CHEMBL5767
 Ki 5.06 5.06 8780.0 1
Rattus norvegicus
CHEMBL376
 EC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 6.0 nM 8.22 Inhibition of human recombinant CA9 catalytic domain expressed in Sf9 cells by s... 19773173
Carbonic anhydrase 12 Ki = 7.3 nM 8.14 Inhibition of human recombinant CA12 catalytic domain expressed in Sf9 cells by ... 19773173
Carbonic anhydrase 2 Ki = 106.0 nM 6.97 Inhibition of human cloned full length carbonic anhydrase 2 by stopped flow CO2 ... 19651511
Beta-carbonic anhydrase 1 Ki = 7200.0 nM 5.14 Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 b... 19651511
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) Ki = 8780.0 nM 5.06 Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 b... 19651511
Rattus norvegicus EC50 = 100000.0 nM 4.0 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

Data from ChEMBL 36 via Core Engine