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Compound Detail

CHEMBL6633

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Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6633
Phase Preclinical
Structure Type MOL
InChI Key QOAXQANKSMHFKJ-UHFFFAOYSA-N
28
Targets
158
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

265.3
MW (Da)
0.45
ALogP
6
HBA
3
HBD
124.0
PSA (Ų)
0.74
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 C10H11N5O2S
MW 265.30
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.60

Activity Summary

Ki 155 meas. best 8.47
IC50 3 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.47 8.47 3.4 2
Unchecked
CHEMBL612545
 Ki 8.33 6.3407 4.7 41
Carbonate dehydratase
CHEMBL3745586
 Ki 8.19 8.19 6.5 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 8.17 8.17 6.8 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.92 7.519 12.0 39
Carbonic anhydrase
CHEMBL5931
 Ki 7.82 7.82 15.1 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.8 7.8 16.0 5
Alpha carbonic anhydrase
CHEMBL1075028
 Ki 7.59 7.59 25.4 2
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)
CHEMBL5767
 Ki 7.48 7.48 33.0 1
Astrosclerin-3
CHEMBL1944499
 Ki 7.27 7.27 54.0 1
Carbonic anhydrase 15
CHEMBL5973
 Ki 7.17 7.17 67.0 1
Carbonic anhydrase
CHEMBL4211
 Ki 7.14 7.11 72.0 2
Carbonic anhydrase
CHEMBL6185
 Ki 7.08 7.08 83.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 7.07 7.07 86.0 3
Carbonic anhydrase 14
CHEMBL3510
 Ki 7.05 7.05 89.0 1
Carbonic anhydrase 2
CHEMBL205
 IC50 7.05 7.05 89.0 1
Carbonic anhydrase, alpha family
CHEMBL3621035
 Ki 7.04 7.04 92.3 1
Carbonic anhydrase 1
CHEMBL261
 Ki 7.02 6.8467 95.0 33
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 6.96 6.54 109.0 2
Carbonic anhydrase 4
CHEMBL281
 Ki 6.81 6.81 154.0 3
Delta carbonic anhydrase
CHEMBL3097982
 Ki 6.21 6.21 615.0 1
Carbonic anhydrase
CHEMBL1649055
 Ki 6.06 6.06 868.0 1
Carbonic anhydrase
CHEMBL5337
 Ki 5.96 5.96 1108.0 2
Carbonic anhydrase 2
CHEMBL6068
 Ki 5.58 5.58 2630.0 1
Carbonic anhydrase 2
CHEMBL1697676
 Ki 5.41 5.41 3887.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 4.99 4.99 10200.0 1
AGAP002992-PA
CHEMBL3399914
 Ki 4.97 4.97 10600.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 4.77 4.77 17000.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 IC50 4.52 4.52 29900.0 1
Rho-associated protein kinase 1
CHEMBL3231
 IC50 4.42 4.42 38500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 3.4 nM 8.47 Inhibitory constant against catalytic domain of human carbonic anhydrase XII 16039848
Carbonic anhydrase 12 Ki = 3.4 nM 8.47 Ki value against human carbonic anhydrase XII (hCA XII) 15686894
Unchecked Ki = 4.7 nM 8.33 Inhibition of Vibrio cholerae alpha-carbonic anhydrase using CO2 as substrate pr... 26850377
Unchecked Ki = 4.7 nM 8.33 Inhibition of recombinant Vibrio cholerae alpha-carbonic anhydrase preincubated ... 26972117
Carbonate dehydratase Ki = 6.5 nM 8.19 Inhibition of recombinant Sulfurihydrogenibium yellowstonense YO3AOP1 carbonic a... 26691758
Carbonic anhydrase 7 Ki = 6.8 nM 8.17 Ki value against human carbonic anhydrase VII 15686895
Carbonic anhydrase 2 Ki = 12.0 nM 7.92 Inhibition of human carbonic anhydrase II 12643899
Carbonic anhydrase 2 Ki = 12.0 nM 7.92 Inhibitory activity against human carbonic anhydrase II (CA2) 10649985
Carbonic anhydrase 2 Ki = 12.0 nM 7.92 Inhibitory activity against human recombinant carbonic anhydrase II (CA2) 10479300
Carbonic anhydrase 2 Ki = 12.0 nM 7.92 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... 22883029
Carbonic anhydrase Ki = 15.1 nM 7.82 Inhibition of Saccharomyces cerevisiae recombinant CA expressed in Escherichia c... 19124253
Carbonic anhydrase 9 Ki = 16.0 nM 7.8 Inhibitory activity against human tumor-associated transmembrane carbonic anhydr... 15149691
Carbonic anhydrase 9 Ki = 16.0 nM 7.8 Inhibitory activity against human cloned carbonic anhydrase isozyme IX, by CO2 h... 12643899
Carbonic anhydrase 9 Ki = 16.0 nM 7.8 Inhibitory constant against catalytic domain of human carbonic anhydrase IX 16039848
Carbonic anhydrase 9 Ki = 16.0 nM 7.8 Inhibition of catalytic domain of human recombinant CA IX 17228881
Carbonic anhydrase 9 Ki = 16.0 nM 7.8 Inhibition of human recombinant carbonic anhydrase 9 catalytic domain by stopped... 19193158
Unchecked Ki = 21.0 nM 7.68 Inhibition of Brucella suis carbonic anhydrase I by spectrophotometry at pH 8.3 21251841
Alpha carbonic anhydrase Ki = 25.4 nM 7.59 Inhibition of Stylophora pistillata carbonic anhydrase by stopped-flow CO2 hydra... 21208801
Alpha carbonic anhydrase Ki = 25.4 nM 7.59 Inhibition of cloned Stylophora pistillata alpha-CA expressed in human HEK293 ce... 19520577
Carbonic anhydrase 2 Ki = 30.0 nM 7.52 Inhibition of human carbonic anhydrase 2 incubated for 15 mins by stopped-flow C... 26920803

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
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
17482815 10.1016/j.bmcl.2007.04.063 Unchecked 2
22424239 10.1021/jm300203r Carbonic anhydrase 2 2
19846301 10.1016/j.bmcl.2009.10.009 Carbonic anhydrase 2 2
21251841 10.1016/j.bmc.2010.12.048 Unchecked 2
24314394 10.1016/j.bmcl.2013.11.021 Unchecked 2
26920803 10.1016/j.bmcl.2016.02.032 Unchecked 2
21757360 10.1016/j.bmc.2011.06.038 Unchecked 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
15686895 10.1016/j.bmcl.2004.12.052 Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine