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Compound Detail

CHEMBL414

CARZENIDE
🧪 Phase II
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🧪 Phase II
NS(=O)(=O)c1ccc(C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL414
Name CARZENIDE
Phase Phase II
Structure Type MOL
InChI Key UCAGLBKTLXCODC-UHFFFAOYSA-N

Known Names

4-sulfamolybenzoic acid Carcenida Carzenide NSC-22976 P-sulfamoylbenzoic acid Para-carboxybenzenesulfonamide (weak carbonic anhydrase inhibitor)
28
Targets
155
Activities
3
Assay Types
0
PK Parameters
20
Publications
6
Known Names

Molecular Properties

201.2
MW (Da)
0.03
ALogP
3
HBA
2
HBD
97.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C7H7NO4S
MW 201.20
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -1.06

Activity Summary

Ki 142 meas. best 7.58
IC50 11 meas. best 6.06
Kd 2 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.58 7.3933 26.0 6
Carbonic anhydrase 2
CHEMBL205
 Ki 7.48 7.0835 33.0 37
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.47 7.47 34.0 2
Carbonic anhydrase
CHEMBL6185
 Ki 7.28 7.28 53.0 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.28 7.28 52.0 1
Unchecked
CHEMBL612545
 Ki 7.22 6.0474 59.6 39
Carbonate dehydratase
CHEMBL3745586
 Ki 7.14 7.14 72.4 1
Carbonic anhydrase, alpha family
CHEMBL3621035
 Ki 7.07 7.07 85.2 1
Carbonic anhydrase 4
CHEMBL281
 Ki 7.07 7.07 86.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.96 5.6597 109.0 30
Carbonic anhydrase 2
CHEMBL2283
 Ki 6.82 6.82 151.0 1
Alpha carbonic anhydrase
CHEMBL1075028
 Ki 6.36 6.36 435.0 2
Carbonic anhydrase 2
CHEMBL1697676
 Ki 6.32 6.32 484.0 1
Carbonic anhydrase
CHEMBL1649055
 Ki 6.22 6.22 607.0 1
AGAP002992-PA
CHEMBL3399914
 Ki 6.15 6.15 703.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 6.11 6.11 780.0 1
Carbonic anhydrase
CHEMBL5337
 Ki 6.07 6.07 861.0 2
Carbonic anhydrase 2
CHEMBL205
 IC50 6.06 5.2333 880.0 3
Delta carbonic anhydrase
CHEMBL3097982
 Ki 6.06 6.06 871.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 6.05 6.05 887.0 3
Carbonic anhydrase 2
CHEMBL2283
 Kd 6.05 6.05 890.0 1
Carbonic anhydrase 2
CHEMBL205
 Kd 6.05 6.05 890.0 1
Carbonic anhydrase
CHEMBL4211
 Ki 5.98 5.97 1052.0 2
Astrosclerin-3
CHEMBL1944499
 Ki 5.92 5.92 1215.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 5.81 5.81 1560.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 IC50 5.58 5.58 2650.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 5.58 5.58 2650.0 1
Carbonic anhydrase 15
CHEMBL5973
 Ki 5.33 5.33 4650.0 1
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 5.09 5.09 8210.0 1
Carbonic anhydrase 3
CHEMBL2885
 Ki 4.95 4.95 11300.0 1
Carbonic anhydrase
CHEMBL5931
 Ki 4.84 4.84 14500.0 1
Carbonic anhydrase 9
CHEMBL3594
 IC50 4.62 4.62 24000.0 2
Carbonic anhydrase 2
CHEMBL6068
 Ki 4.41 4.41 39200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 26.0 nM 7.58 Inhibitory activity against human tumor-associated transmembrane carbonic anhydr... 15149691
Carbonic anhydrase 9 Ki = 26.0 nM 7.58 Inhibitory activity against human cloned carbonic anhydrase isozyme IX, by CO2 h... 12643899
Carbonic anhydrase 9 Ki = 26.0 nM 7.58 Inhibitory constant against catalytic domain of human carbonic anhydrase IX 16039848
Carbonic anhydrase 9 Ki = 26.0 nM 7.58 Inhibition of catalytic domain of human recombinant CA IX 17228881
Carbonic anhydrase 9 Ki = 26.0 nM 7.58 Inhibition of human recombinant carbonic anhydrase 9 catalytic domain by stopped... 19193158
Carbonic anhydrase 2 Ki = 33.0 nM 7.48 Inhibition of human carbonic anhydrase-2 assessed as reduction in CO2 hydration ... 28511911
Carbonic anhydrase 2 Ki = 33.0 nM 7.48 Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration ... 28025002
Carbonic anhydrase 2 Ki = 33.0 nM 7.48 Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by... 26972117
Carbonic anhydrase 2 Ki = 33.0 nM 7.48 Inhibition of human Carbonic anhydrase2 using CO2 as substrate preincubated for ... 26850377
Carbonic anhydrase 2 Ki = 33.0 nM 7.48 Inhibition of human carbonic anhydrase 2 incubated for 15 mins by stopped-flow C... 26920803
Carbonic anhydrase 12 Ki = 34.0 nM 7.47 Ki value against human carbonic anhydrase XII (hCA XII) 15686894
Carbonic anhydrase 12 Ki = 34.0 nM 7.47 Inhibitory constant against catalytic domain of human carbonic anhydrase XII 16039848
Carbonic anhydrase 2 Ki = 40.0 nM 7.4 Inhibition of human carbonic anhydrase II 12643899
Carbonic anhydrase 2 Ki = 46.0 nM 7.34 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... 24314394
Carbonic anhydrase 2 Ki = 46.0 nM 7.34 Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by s... 27485387
Carbonic anhydrase 2 Ki = 46.0 nM 7.34 Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrase... 25773015
Carbonic anhydrase 2 Ki = 46.0 nM 7.34 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrase... 26832216
Carbonic anhydrase 2 Ki = 46.0 nM 7.34 Inhibition of human recombinant carbonic anhydrase-2 by stopped flow CO2 hydrase... 26174556
Carbonic anhydrase 2 Ki = 46.0 nM 7.34 Inhibition of human carbonic anhydrase 2 pre-incubated for 15 mins by stopped-fl... 25882523
Carbonic anhydrase 2 Ki = 46.0 nM 7.34 Inhibition of human carbonic anhydrase-2 by stopped-flow CO2 hydration assay 24792813

Literature References

PubMed DOI Target Context # Activities
26700575 10.1021/acs.jmedchem.5b01643 Carbonic anhydrase 2 6
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
26832216 10.1016/j.bmcl.2016.01.023 Unchecked 4
26972117 10.1016/j.bmcl.2016.03.014 Unchecked 3
25129169 10.1016/j.bmc.2014.07.048 Unchecked 3
25773015 10.1016/j.bmc.2015.02.045 Unchecked 3
24792813 10.1016/j.bmc.2014.04.006 Unchecked 3
26174556 10.1016/j.bmcl.2015.06.079 Unchecked 3
22424239 10.1021/jm300203r NON-PROTEIN TARGET 2
34728369 10.1016/j.bmcl.2021.128420 Unchecked 2
21757360 10.1016/j.bmc.2011.06.038 Unchecked 2
22424239 10.1021/jm300203r Carbonic anhydrase 2 2
28025002 10.1016/j.bmcl.2016.12.035 Unchecked 2
28511911 10.1016/j.bmc.2017.05.007 Unchecked 2
26920803 10.1016/j.bmcl.2016.02.032 Unchecked 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
24314394 10.1016/j.bmcl.2013.11.021 Unchecked 2
21251841 10.1016/j.bmc.2010.12.048 Unchecked 2
24316122 10.1016/j.bmcl.2013.11.030 Unchecked 2
19846301 10.1016/j.bmcl.2009.10.009 Carbonic anhydrase 2 2

Data from ChEMBL 36 via Core Engine