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Compound Detail

CHEMBL6724

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Nc1ccc(S(N)(=O)=O)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6724
Phase Preclinical
Structure Type MOL
InChI Key KQEVQYJWCZRLTJ-UHFFFAOYSA-N
30
Targets
179
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

251.1
MW (Da)
0.68
ALogP
3
HBA
2
HBD
86.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H7BrN2O2S
MW 251.10
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -1.52

Activity Summary

Ki 177 meas. best 7.82
IC50 2 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 14
CHEMBL3510
 Ki 7.82 7.82 15.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.7 7.7 20.0 2
Carbonic anhydrase 2
CHEMBL205
 Ki 7.4 7.3472 40.0 43
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)
CHEMBL5767
 Ki 7.4 7.4 40.0 1
Carbonic anhydrase 13
CHEMBL2186
 Ki 7.27 7.27 54.0 2
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.21 7.21 61.0 1
Carbonic anhydrase 4
CHEMBL281
 Ki 7.18 7.18 66.0 8
Carbonic anhydrase 4
CHEMBL3729
 Ki 7.18 7.1 66.0 2
Unchecked
CHEMBL612545
 Ki 7.12 6.1376 75.7 37
Carbonate dehydratase
CHEMBL3745586
 Ki 7.12 7.12 75.7 1
Carbonic anhydrase 15
CHEMBL5973
 Ki 7.08 7.08 83.0 1
Delta carbonic anhydrase
CHEMBL3097982
 Ki 7.02 7.02 94.6 1
Alpha carbonic anhydrase
CHEMBL1075028
 Ki 6.98 6.98 104.0 2
Carbonic anhydrase
CHEMBL6185
 Ki 6.96 6.96 109.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.73 5.2305 186.0 38
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 6.73 5.96 186.0 2
Carbonic anhydrase
CHEMBL5931
 Ki 6.61 6.61 248.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.57 6.57 269.0 7
Carbonic anhydrase
CHEMBL3932
 Ki 6.55 6.155 280.0 2
Carbonic anhydrase
CHEMBL5337
 Ki 6.39 6.39 408.0 2
Carbonic anhydrase
CHEMBL4211
 Ki 6.34 6.335 452.0 2
Carbonic anhydrase
CHEMBL1649055
 Ki 6.27 6.27 540.0 1
Carbonic anhydrase, alpha family
CHEMBL3621035
 Ki 6.26 6.26 545.0 1
Carbonic anhydrase 2
CHEMBL205
 IC50 6.21 6.21 620.0 1
AGAP002992-PA
CHEMBL3399914
 Ki 6.07 6.07 855.0 1
Carbonic anhydrase 2
CHEMBL1697676
 Ki 6.01 6.01 977.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 5.45 5.45 3540.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 5.33 5.33 4680.0 3
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 5.12 5.12 7600.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 IC50 5.12 5.12 7600.0 1
Carbonic anhydrase 2
CHEMBL6068
 Ki 4.5 4.5 31600.0 1
Carbonic anhydrase
CHEMBL3926
 Ki 4.11 4.11 77000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 14 Ki = 15.0 nM 7.82 Inhibitory constant against human carbonic anhydrase XIV in CO2 hydrase assay 16039848
Carbonic anhydrase 12 Ki = 20.0 nM 7.7 Ki value against human carbonic anhydrase XII (hCA XII) 15686894
Carbonic anhydrase 12 Ki = 20.0 nM 7.7 Inhibitory constant against catalytic domain of human carbonic anhydrase XII 16039848
Carbonic anhydrase 2 Ki = 40.0 nM 7.4 Inhibition of human recombinant cytosolic isozyme CA II by stopped-flow CO2 hydr... 17228881
Carbonic anhydrase 2 Ki = 40.0 nM 7.4 Inhibition of human carbonic anhydrase II (hCA II) 10843231
Carbonic anhydrase 2 Ki = 40.0 nM 7.4 Inhibition of cloned isozyme, human carbonic anhydrase II 11229775
Carbonic anhydrase 2 Ki = 40.0 nM 7.4 Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase... 16539401
Carbonic anhydrase 2 Ki = 40.0 nM 7.4 Inhibition of human recombinant CA2 16459077
Carbonic anhydrase 2 Ki = 40.0 nM 7.4 Inhibitory activity against human recombinant carbonic anhydrase II (CA2) 10479300
Carbonic anhydrase 2 Ki = 40.0 nM 7.4 Inhibitory activity against Human carbonic anhydrase II 11906288
Carbonic anhydrase 2 Ki = 40.0 nM 7.4 Inhibitory activity against human carbonic anhydrase II (hCAII) 15686931
Carbonic anhydrase 2 Ki = 40.0 nM 7.4 Inhibition of human carbonic anhydrase II 12643899
Carbonic anhydrase 2 Ki = 40.0 nM 7.4 Inhibitory activity against human carbonic anhydrase II (CA2) 10649985
Carbonic anhydrase 2 Ki = 40.0 nM 7.4 Inhibitory activity against human recombinant carbonic anhydrase II 10411484
Carbonic anhydrase 2 Ki = 40.0 nM 7.4 Inhibitory activity against human carbonic anhydrase II (hCA II) by using estera... 15203157
Carbonic anhydrase 2 Ki = 40.0 nM 7.4 Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrati... 19317447
Carbonic anhydrase 2 Ki = 40.0 nM 7.4 Ki value against human carbonic anhydrase II (hCA II) 15686894
Carbonic anhydrase 2 Ki = 40.0 nM 7.4 Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH) 12747790
Carbonic anhydrase 2 Ki = 40.0 nM 7.4 Inhibitory activity against human recombinant cytosolic CA2 16302824
Carbonic anhydrase 2 Ki = 40.0 nM 7.4 Ki value against human carbonic anhydrase II 15686895

Literature References

PubMed DOI Target Context # Activities
26832216 10.1016/j.bmcl.2016.01.023 Unchecked 4
26174556 10.1016/j.bmcl.2015.06.079 Unchecked 3
15546717 10.1016/j.bmcl.2004.09.085 Carbonic anhydrase 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
26972117 10.1016/j.bmcl.2016.03.014 Unchecked 3
15686931 10.1016/j.bmcl.2004.12.009 Carbonic anhydrase 4 2
22424239 10.1021/jm300203r Carbonic anhydrase 2 2
17482815 10.1016/j.bmcl.2007.04.063 Unchecked 2
24314394 10.1016/j.bmcl.2013.11.021 Unchecked 2
26920803 10.1016/j.bmcl.2016.02.032 Unchecked 2
19846301 10.1016/j.bmcl.2009.10.009 Carbonic anhydrase 2 2
26850377 10.1016/j.bmc.2016.01.037 Unchecked 2
22883029 10.1016/j.bmc.2012.07.024 Unchecked 2
28511911 10.1016/j.bmc.2017.05.007 Unchecked 2
24316122 10.1016/j.bmcl.2013.11.030 Unchecked 2
28025002 10.1016/j.bmcl.2016.12.035 Unchecked 2
27485387 10.1016/j.bmcl.2016.07.060 Unchecked 1
12747790 10.1021/jm021123s Carbonic anhydrase 9 1

Data from ChEMBL 36 via Core Engine