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Compound Detail

CHEMBL2011156

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NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2011156
Phase Preclinical
Structure Type MOL
InChI Key GQFCFNQXNFZIFC-UHFFFAOYSA-N
8
Targets
44
Activities
1
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
1.10
ALogP
6
HBA
1
HBD
103.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H11N3O3S2
MW 309.37
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -2.02

Activity Summary

Kd 44 meas. best 10.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Kd 10.68 7.9867 0.0 6
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.89 7.3111 0.1 9
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.42 6.806 0.4 10
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.28 7.4533 0.5 6
Carbonic anhydrase 1
CHEMBL4105955
 Kd 9.27 9.27 0.5 1
Carbonic anhydrase 2
CHEMBL205
 Kd 8.28 7.98 5.2 5
Carbonic anhydrase 1
CHEMBL261
 Kd 7.6 7.222 25.0 5
Carbonic anhydrase 6
CHEMBL3025
 Kd 6.04 6.04 910.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 1.6 10'9/M/s Homo sapiens
Ka 4.8 10'8/M/s Homo sapiens
Ka 3.2 10'7/M/s Homo sapiens
Ka 2.2 10'7/M/s Homo sapiens
Ka 1.0 10'9/M/s Homo sapiens
Ka 7.1 10'9/M/s Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Kd = 0.021 nM 10.68 Binding affinity to CA7 (unknown origin) assessed as intrinsic thermodynamic equ... 29466001
Carbonic anhydrase 9 Kd = 0.13 nM 9.89 Binding affinity to human CA9 catalytic domain expressed in mammalian expression... 29466001
Carbonic anhydrase 12 Kd = 0.38 nM 9.42 Binding affinity to CA12 (unknown origin) assessed as intrinsic thermodynamic eq... 29466001
Carbonic anhydrase 13 Kd = 0.53 nM 9.28 Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 resid... 29466001
Carbonic anhydrase 1 Kd = 0.54 nM 9.27 Binding affinity to CA1 (unknown origin) assessed as intrinsic thermodynamic equ... 29466001
Carbonic anhydrase 2 Kd = 5.2 nM 8.28 Binding affinity to human recombinant CA2 expressed in Escherichia coli after 30... 26805033
Carbonic anhydrase 2 Kd = 7.1 nM 8.15 Binding affinity to human recombinant CA2 expressed in Escherichia coli by fluor... 26805033
Carbonic anhydrase 7 Kd = 7.7 nM 8.11 Binding affinity to human recombinant CA7 after 30 secs by surface plasmon reson... 26805033
Carbonic anhydrase 2 Kd = 12.0 nM 7.92 Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titrati... 22440859
Carbonic anhydrase 2 Kd = 16.7 nM 7.78 Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assa... 24103428
Carbonic anhydrase 2 Kd = 17.0 nM 7.77 Binding affinity to human recombinant carbonic anhydrase-2 by thermal shift assa... 22440859
Carbonic anhydrase 7 Kd = 20.0 nM 7.7 Binding affinity to human recombinant CA7 by fluorescence-based thermal shift as... 26805033
Carbonic anhydrase 1 Kd = 25.0 nM 7.6 Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluor... 26805033
Carbonic anhydrase 9 Kd = 38.0 nM 7.42 Binding affinity to human recombinant CA9 catalytic domain assessed as dissociat... 26805033
Carbonic anhydrase 13 Kd = 50.0 nM 7.3 Binding affinity to human recombinant CA13 by fluorescence-based thermal shift a... 26805033
Carbonic anhydrase 13 Kd = 61.0 nM 7.21 Binding affinity to human recombinant CA13 after 30 secs by surface plasmon reso... 26805033
Carbonic anhydrase 9 Kd = 62.0 nM 7.21 Binding affinity to human recombinant CA9 catalytic domain assessed as dissociat... 26805033
Carbonic anhydrase 1 Kd = 63.0 nM 7.2 Binding affinity to human recombinant CA1 expressed in Escherichia coli after 30... 26805033
Carbonic anhydrase 1 Kd = 66.7 nM 7.18 Binding affinity to human recombinant carbonic anhydrase 1 expressed in Escheric... 24103428
Carbonic anhydrase 9 Kd = 66.0 nM 7.18 Binding affinity to human recombinant CA9 catalytic domain after 30 secs by surf... 26805033

Literature References

PubMed DOI Target Context # Activities
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 12 16
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 9 16
24103428 10.1016/j.bmc.2013.09.029 Unchecked 5
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 13 4
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 7 4
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 2 4
26805033 10.1021/acs.jmedchem.5b01723 Carbonic anhydrase 1 4
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 7 3
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 1 3
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 13 3
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 2 3
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 9 3
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 12 3
22440859 10.1016/j.ejmech.2012.02.050 Carbonic anhydrase 13 2
22440859 10.1016/j.ejmech.2012.02.050 Carbonic anhydrase 1 2
22440859 10.1016/j.ejmech.2012.02.050 Carbonic anhydrase 2 2
22440859 10.1016/j.ejmech.2012.02.050 Carbonic anhydrase 7 2
24103428 10.1016/j.bmc.2013.09.029 Carbonic anhydrase 6 1
24103428 10.1016/j.bmc.2013.09.029 Carbonic anhydrase 7 1
24103428 10.1016/j.bmc.2013.09.029 Carbonic anhydrase 12 1

Data from ChEMBL 36 via Core Engine