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Compound Detail

CHEMBL7087

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NCCc1ccc(S(N)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL7087
Phase Preclinical
Structure Type MOL
InChI Key FXNSVEQMUYPYJS-UHFFFAOYSA-N
31
Targets
226
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

200.3
MW (Da)
-0.16
ALogP
3
HBA
2
HBD
86.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C8H12N2O2S
MW 200.26
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -0.84

Activity Summary

Ki 224 meas. best 8.49
IC50 2 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.49 8.49 3.2 4
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.48 7.2492 33.0 13
Carbonic anhydrase 2
CHEMBL205
 Ki 7.43 6.7681 36.8 59
Carbonic anhydrase 13
CHEMBL2186
 Ki 7.37 7.37 43.0 2
Unchecked
CHEMBL612545
 Ki 7.16 5.93 69.0 45
Carbonate dehydratase
CHEMBL3745586
 Ki 7.14 7.14 73.0 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.1 6.73 80.0 2
Alpha carbonic anhydrase
CHEMBL1075028
 Ki 7.03 7.03 94.3 2
Carbonic anhydrase 1
CHEMBL261
 Ki 7.02 4.7914 94.7 49
Carbonic anhydrase
CHEMBL3932
 Ki 6.89 6.73 130.0 2
Carbonic anhydrase
CHEMBL5931
 Ki 6.79 6.79 163.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.46 5.8367 348.8 3
Delta carbonic anhydrase
CHEMBL3097982
 Ki 6.37 6.37 424.0 1
Carbonic anhydrase, alpha family
CHEMBL3621035
 Ki 6.31 6.31 488.0 1
Carbonic anhydrase
CHEMBL6185
 Ki 6.26 6.26 550.0 1
Carbonic anhydrase
CHEMBL1649055
 Ki 6.24 6.24 577.0 1
Astrosclerin-3
CHEMBL1944499
 Ki 6.15 6.15 715.0 1
Carbonic anhydrase 15
CHEMBL5973
 Ki 6.11 6.11 783.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 6.09 6.09 813.0 3
AGAP002992-PA
CHEMBL3399914
 Ki 6.08 6.08 835.0 1
Carbonic anhydrase
CHEMBL4211
 Ki 5.99 5.965 1035.0 2
Carbonic anhydrase 2
CHEMBL1697676
 Ki 5.86 5.86 1394.0 1
Carbonic anhydrase 4
CHEMBL281
 Ki 5.61 5.6063 2450.0 8
Carbonic anhydrase 14
CHEMBL3510
 Ki 5.54 5.54 2900.0 2
Carbonic anhydrase 2
CHEMBL205
 IC50 5.51 5.51 3100.0 1
Carbonic anhydrase
CHEMBL5337
 Ki 5.5 5.5 3195.0 2
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)
CHEMBL5767
 Ki 5.47 5.47 3420.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 5.05 5.05 8950.0 1
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 5.02 5.02 9560.0 2
Carbonic anhydrase
CHEMBL3926
 Ki 4.59 4.59 25700.0 1
Carbonic anhydrase 2
CHEMBL6068
 Ki 4.54 4.54 29100.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 IC50 4.37 4.37 42400.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 4.37 4.37 42400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 3.2 nM 8.49 Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay 20201556
Carbonic anhydrase 12 Ki = 3.2 nM 8.49 Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 m... 22370338
Carbonic anhydrase 12 Ki = 3.2 nM 8.49 Inhibitory constant against catalytic domain of human carbonic anhydrase XII 16039848
Carbonic anhydrase 12 Ki = 3.2 nM 8.49 Ki value against human carbonic anhydrase XII (hCA XII) 15686894
Carbonic anhydrase 9 Ki = 33.0 nM 7.48 Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay 19097911
Carbonic anhydrase 9 Ki = 33.0 nM 7.48 Inhibitory constant against human Carbonic anhydrase IX 15837325
Carbonic anhydrase 9 Ki = 33.0 nM 7.48 Inhibitory activity against human carbonic anhydrase IX (hCA IX) by using CO2 hy... 15203157
Carbonic anhydrase 9 Ki = 33.0 nM 7.48 Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay 20201556
Carbonic anhydrase 9 Ki = 33.0 nM 7.48 Inhibitory activity against human cloned carbonic anhydrase isozyme IX, by CO2 h... 12643899
Carbonic anhydrase 9 Ki = 33.0 nM 7.48 Inhibitory constant against catalytic domain of human carbonic anhydrase IX 16039848
Carbonic anhydrase 9 Ki = 33.0 nM 7.48 Inhibitory activity against human carbonic anhydrase IX expressed in Escherichia... 15454239
Carbonic anhydrase 9 Ki = 33.0 nM 7.48 Inhibition constant against human cloned isozyme (hCA IX) by CO2 hydration metho... 16033263
Carbonic anhydrase 9 Ki = 33.0 nM 7.48 Inhibition of catalytic domain of human recombinant CA IX 17228881
Carbonic anhydrase 9 Ki = 33.0 nM 7.48 Inhibition of human recombinant carbonic anhydrase 9 catalytic domain by stopped... 19193158
Carbonic anhydrase 9 Ki = 33.0 nM 7.48 Inhibitory activity against human tumor-associated transmembrane carbonic anhydr... 15149691
Carbonic anhydrase 9 Ki = 33.0 nM 7.48 Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mi... 22370338
Carbonic anhydrase 2 Ki = 36.8 nM 7.43 Inhibition of human recombinant carbonic anhydrase 2 incubated for 15 mins prior... 28109946
Carbonic anhydrase 13 Ki = 43.0 nM 7.37 Inhibitory activity against murine carbonic anhydrase XIII (mCA XIII) by using C... 15203157
Carbonic anhydrase 13 Ki = 43.0 nM 7.37 Ki value against murine carbonic anhydrase XIII 15686895
Unchecked Ki = 69.0 nM 7.16 Inhibition of recombinant Vibrio cholerae gamma-carbonic anhydrase preincubated ... 26972117

Literature References

PubMed DOI Target Context # Activities
16033263 10.1021/jm0501073 ADMET 6
26832216 10.1016/j.bmcl.2016.01.023 Unchecked 4
20201556 10.1021/jm901888x Unchecked 4
25773015 10.1016/j.bmc.2015.02.045 Unchecked 3
15546717 10.1016/j.bmcl.2004.09.085 Carbonic anhydrase 3
22386980 10.1016/j.bmc.2012.02.029 Carbonic anhydrase 2 3
26174556 10.1016/j.bmcl.2015.06.079 Unchecked 3
25129169 10.1016/j.bmc.2014.07.048 Unchecked 3
26972117 10.1016/j.bmcl.2016.03.014 Unchecked 3
22424239 10.1021/jm300203r Malassezia pachydermatis 3
24792813 10.1016/j.bmc.2014.04.006 Unchecked 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
14971907 10.1021/jm031057+ Unchecked 2
22883029 10.1016/j.bmc.2012.07.024 Unchecked 2
24314394 10.1016/j.bmcl.2013.11.021 Unchecked 2
21757360 10.1016/j.bmc.2011.06.038 Unchecked 2
24316122 10.1016/j.bmcl.2013.11.030 Unchecked 2
25533402 10.1016/j.bmc.2014.12.009 Unchecked 2
22424239 10.1021/jm300203r Carbonic anhydrase 2 2
21251841 10.1016/j.bmc.2010.12.048 Unchecked 2

Data from ChEMBL 36 via Core Engine