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Compound Detail

CHEMBL265674

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Nc1nnc(S(N)(=O)=O)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL265674
Phase Preclinical
Structure Type MOL
InChI Key VGMVBPQOACUDRU-UHFFFAOYSA-N
28
Targets
220
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

180.2
MW (Da)
-1.23
ALogP
6
HBA
2
HBD
112.0
PSA (Ų)
0.56
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 C2H4N4O2S2
MW 180.21
Aromatic Rings 1
Heavy Atoms 10
NP-Likeness -1.98

Activity Summary

Ki 212 meas. best 8.28
IC50 8 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Ki 8.28 8.28 5.2 2
Unchecked
CHEMBL612545
 Ki 7.63 6.3054 23.5 48
Carbonic anhydrase, alpha family
CHEMBL3621035
 Ki 7.55 7.55 27.9 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.48 7.4775 33.0 4
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.39 7.39 41.0 11
Carbonic anhydrase 15
CHEMBL5973
 Ki 7.32 7.32 48.0 2
Carbonic anhydrase 2
CHEMBL205
 Ki 7.22 7.1269 60.0 55
Carbonic anhydrase 13
CHEMBL3912
 Ki 7.1 7.1 79.0 1
Carbonic anhydrase
CHEMBL6185
 Ki 7.02 7.02 95.0 1
Alpha carbonic anhydrase
CHEMBL1075028
 Ki 6.98 6.98 105.0 2
Carbonate dehydratase
CHEMBL3745586
 Ki 6.86 6.86 137.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 6.55 6.55 280.0 2
Carbonic anhydrase
CHEMBL4211
 Ki 6.51 6.5 310.0 2
Carbonic anhydrase
CHEMBL1649055
 Ki 6.44 6.44 361.0 1
Astrosclerin-3
CHEMBL1944499
 Ki 6.43 6.43 370.0 1
Carbonic anhydrase
CHEMBL5931
 Ki 6.35 6.35 447.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.27 6.11 540.0 3
Carbonic anhydrase 4
CHEMBL281
 Ki 6.27 6.27 540.0 8
AGAP002992-PA
CHEMBL3399914
 Ki 6.13 6.13 737.0 1
Carbonic anhydrase 2
CHEMBL1697676
 Ki 6.1 6.1 791.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 6.1 6.1 798.0 4
Carbonic anhydrase
CHEMBL5337
 Ki 6.08 6.08 832.0 2
Carbonic anhydrase 2
CHEMBL6068
 Ki 5.68 5.68 2090.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 5.67 5.67 2150.0 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 5.64 5.64 2300.0 2
Carbonic anhydrase 1
CHEMBL261
 IC50 5.58 5.53 2600.0 4
Carbonic anhydrase 2
CHEMBL205
 IC50 5.54 5.505 2900.0 4
Carbonic anhydrase 1
CHEMBL261
 Ki 5.38 5.0802 4200.0 46
Delta carbonic anhydrase
CHEMBL3097982
 Ki 4.97 4.97 10600.0 1
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 4.94 4.94 11540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Ki = 5.2 nM 8.28 Inhibition of human recombinant carbonic anhydrase 7 after 15 mins by stopped-fl... 20605094
Carbonic anhydrase 7 Ki = 5.2 nM 8.28 Ki value against human carbonic anhydrase VII 15686895
Unchecked Ki = 23.5 nM 7.63 Inhibition of recombinant Vibrio cholerae carbonic anhydrase expressed in Escher... 23181552
Unchecked Ki = 23.5 nM 7.63 Inhibition of Vibrio cholerae alpha-carbonic anhydrase using CO2 as substrate pr... 26850377
Unchecked Ki = 23.5 nM 7.63 Inhibition of recombinant Vibrio cholerae alpha-carbonic anhydrase preincubated ... 26972117
Carbonic anhydrase, alpha family Ki = 27.9 nM 7.55 Inhibition of recombinant Thiomicrospira crunogena XCL-2 carbonic anhydrase by s... 26691758
Carbonic anhydrase 12 Ki = 33.0 nM 7.48 Inhibitory constant against catalytic domain of human carbonic anhydrase XII 16039848
Carbonic anhydrase 12 Ki = 33.0 nM 7.48 Ki value against human carbonic anhydrase XII (hCA XII) 15686894
Carbonic anhydrase 12 Ki = 33.0 nM 7.48 Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydrat... 21282059
Carbonic anhydrase 12 Ki = 34.0 nM 7.47 Inhibition of human recombinant carbonic anhydrase 12 after 15 mins by stopped-f... 20605094
Carbonic anhydrase 9 Ki = 41.0 nM 7.39 Inhibition constant determined against catalytic domain of human cloned carbonic... 12747790
Carbonic anhydrase 9 Ki = 41.0 nM 7.39 Inhibition of human recombinant carbonic anhydrase 9 after 15 mins by stopped-fl... 20605094
Carbonic anhydrase 9 Ki = 41.0 nM 7.39 Inhibitory activity against human tumor-associated transmembrane carbonic anhydr... 15149691
Carbonic anhydrase 9 Ki = 41.0 nM 7.39 Inhibition of catalytic domain of human cloned carbonic anhydrase9 by CO2 hydrat... 17822907
Carbonic anhydrase 9 Ki = 41.0 nM 7.39 Inhibition of catalytic domain of human recombinant CA IX 17228881
Carbonic anhydrase 9 Ki = 41.0 nM 7.39 Inhibitory activity against human cloned carbonic anhydrase isozyme IX, by CO2 h... 12643899
Carbonic anhydrase 9 Ki = 41.0 nM 7.39 Inhibitory potency against catalytic domain of human Carbonic anhydrase IX expre... 15603956
Carbonic anhydrase 9 Ki = 41.0 nM 7.39 Inhibition of human recombinant carbonic anhydrase 9 catalytic domain by stopped... 19193158
Carbonic anhydrase 9 Ki = 41.0 nM 7.39 Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydrati... 21282059
Carbonic anhydrase 9 Ki = 41.0 nM 7.39 Inhibitory constant against human Carbonic anhydrase IX 15837323

Literature References

PubMed DOI Target Context # Activities
26832216 10.1016/j.bmcl.2016.01.023 Unchecked 4
20724038 10.1016/j.ejmech.2010.07.041 Carbonic anhydrase 1 3
25773015 10.1016/j.bmc.2015.02.045 Unchecked 3
24792813 10.1016/j.bmc.2014.04.006 Unchecked 3
19362844 10.1016/j.bmc.2009.03.048 Carbonic anhydrase 2 3
19362844 10.1016/j.bmc.2009.03.048 Carbonic anhydrase 1 3
26174556 10.1016/j.bmcl.2015.06.079 Unchecked 3
25129169 10.1016/j.bmc.2014.07.048 Unchecked 3
20724038 10.1016/j.ejmech.2010.07.041 Carbonic anhydrase 2 3
26972117 10.1016/j.bmcl.2016.03.014 Unchecked 3
24314394 10.1016/j.bmcl.2013.11.021 Unchecked 2
15603956 10.1016/j.bmcl.2004.10.070 Carbonic anhydrase 2 2
15686931 10.1016/j.bmcl.2004.12.009 Carbonic anhydrase 4 2
21044846 10.1016/j.bmc.2010.09.062 Endochitinase A1 2
21251841 10.1016/j.bmc.2010.12.048 Unchecked 2
36655133 10.1021/acsmedchemlett.2c00471 Carbonic anhydrase 2 2
22883029 10.1016/j.bmc.2012.07.024 Unchecked 2
22424239 10.1021/jm300203r Carbonic anhydrase 2 2
19846301 10.1016/j.bmcl.2009.10.009 Carbonic anhydrase 2 2
21757360 10.1016/j.bmc.2011.06.038 Unchecked 2

Data from ChEMBL 36 via Core Engine