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Compound Detail

CHEMBL2324864

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NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2CO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2324864
Phase Preclinical
Structure Type MOL
InChI Key XCDUUGYZODDUMD-UHFFFAOYSA-N
5
Targets
58
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

415.4
MW (Da)
0.26
ALogP
7
HBA
3
HBD
169.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17N3O7S2
MW 415.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.53

Activity Summary

Ki 58 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
AGAP002992-PA
CHEMBL3399914
 Ki 8.21 8.21 6.1 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.96 7.6529 11.0 14
Unchecked
CHEMBL612545
 Ki 7.3 6.0084 50.2 31
Carbonic anhydrase 1
CHEMBL261
 Ki 7.26 7.2055 55.0 11
Delta carbonic anhydrase
CHEMBL3097982
 Ki 5.1 5.1 7880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
AGAP002992-PA Ki = 6.1 nM 8.21 Inhibition of Anopheles gambiae carbonic anhydrase pre-incubated for 15 mins by ... 25882523
Carbonic anhydrase 2 Ki = 11.0 nM 7.96 Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrati... 23391336
Carbonic anhydrase 2 Ki = 11.0 nM 7.96 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... 24314394
Carbonic anhydrase 2 Ki = 11.0 nM 7.96 Inhibition of human carbonic anhydrase-2 by stopped-flow CO2 hydration assay 24792813
Carbonic anhydrase 2 Ki = 11.0 nM 7.96 Inhibition of human recombinant Carbonic anhydrase 2 compound preincubated for 1... 25129169
Carbonic anhydrase 2 Ki = 11.0 nM 7.96 Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrase... 25773015
Carbonic anhydrase 2 Ki = 11.0 nM 7.96 Inhibition of human carbonic anhydrase 2 pre-incubated for 15 mins by stopped-fl... 25882523
Carbonic anhydrase 2 Ki = 11.0 nM 7.96 Inhibition of human recombinant carbonic anhydrase-2 by stopped flow CO2 hydrase... 26174556
Carbonic anhydrase 2 Ki = 11.0 nM 7.96 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrase... 26832216
Carbonic anhydrase 2 Ki = 11.0 nM 7.96 Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by s... 27485387
Unchecked Ki = 50.2 nM 7.3 Inhibition of recombinant Leishmania donovani chagasi beta-carbonic anhydrase ex... 23977960
Unchecked Ki = 50.2 nM 7.3 Inhibition of Leishmania donovani chagasi recombinant beta-carbonic anhydrase pr... 24314394
Carbonic anhydrase 1 Ki = 55.0 nM 7.26 Inhibition of human carbonic anhydrase 1 incubated for 15 mins by stopped-flow C... 26920803
Carbonic anhydrase 1 Ki = 55.0 nM 7.26 Inhibition of human carbonic anhydrase-1 assessed as reduction in CO2 hydration ... 28511911
Carbonic anhydrase 1 Ki = 55.0 nM 7.26 Inhibition of recombinant human carbonic anhydrase 1 assessed as reduction in CO... 28025002
Unchecked Ki = 54.5 nM 7.26 Inhibition of recombinant Vibrio cholerae alpha-carbonic anhydrase preincubated ... 26972117
Carbonic anhydrase 1 Ki = 55.0 nM 7.26 Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by... 26972117
Unchecked Ki = 54.5 nM 7.26 Inhibition of Vibrio cholerae alpha-carbonic anhydrase using CO2 as substrate pr... 26850377
Carbonic anhydrase 1 Ki = 55.0 nM 7.26 Inhibition of human Carbonic anhydrase1 using CO2 as substrate preincubated for ... 26850377
Carbonic anhydrase 1 Ki = 69.0 nM 7.16 Inhibition of human carbonic anhydrase 1 pre-incubated for 15 mins by stopped-fl... 25882523

Literature References

PubMed DOI Target Context # Activities
26832216 10.1016/j.bmcl.2016.01.023 Unchecked 4
24792813 10.1016/j.bmc.2014.04.006 Unchecked 3
26174556 10.1016/j.bmcl.2015.06.079 Unchecked 3
25773015 10.1016/j.bmc.2015.02.045 Unchecked 3
25129169 10.1016/j.bmc.2014.07.048 Unchecked 3
26972117 10.1016/j.bmcl.2016.03.014 Unchecked 3
24314394 10.1016/j.bmcl.2013.11.021 Unchecked 2
24316122 10.1016/j.bmcl.2013.11.030 Unchecked 2
26920803 10.1016/j.bmcl.2016.02.032 Unchecked 2
28511911 10.1016/j.bmc.2017.05.007 Unchecked 2
28025002 10.1016/j.bmcl.2016.12.035 Unchecked 2
26850377 10.1016/j.bmc.2016.01.037 Unchecked 2
24314394 10.1016/j.bmcl.2013.11.021 Carbonic anhydrase 2 1
24792813 10.1016/j.bmc.2014.04.006 Carbonic anhydrase 2 1
25129169 10.1016/j.bmc.2014.07.048 Carbonic anhydrase 1 1
25129169 10.1016/j.bmc.2014.07.048 Carbonic anhydrase 2 1
24314394 10.1016/j.bmcl.2013.11.021 Delta carbonic anhydrase 1
25773015 10.1016/j.bmc.2015.02.045 Carbonic anhydrase 2 1
23391336 10.1021/jm4000616 Carbonic anhydrase 1 1
27485387 10.1016/j.bmcl.2016.07.060 Unchecked 1

Data from ChEMBL 36 via Core Engine