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Compound Detail

CHEMBL2011155

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NS(=O)(=O)c1cc(C(=O)CSc2ncccn2)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2011155
Phase Preclinical
Structure Type MOL
InChI Key ZHRHWGNFAKOKSF-UHFFFAOYSA-N
8
Targets
32
Activities
1
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

343.8
MW (Da)
1.75
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 C12H10ClN3O3S2
MW 343.82
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -2.39

Activity Summary

Kd 32 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Kd 8.85 7.33 1.4 3
Carbonic anhydrase 2
CHEMBL205
 Kd 8.82 6.9817 1.5 6
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.74 6.8925 1.8 4
Carbonic anhydrase 7
CHEMBL2326
 Kd 8.44 6.6433 3.6 6
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.25 6.8583 5.6 6
Carbonic anhydrase 1
CHEMBL4105955
 Kd 6.96 6.96 110.0 1
Carbonic anhydrase 6
CHEMBL3025
 Kd 6.25 6.25 560.0 1
Carbonic anhydrase 1
CHEMBL261
 Kd 6.0 5.58 990.0 5

Pharmacokinetic Data

Parameter Value Units Species
Ka 2.9 10'8/M/s Homo sapiens
Ka 4.8 10'7/M/s Homo sapiens
Ka 3.9 10'6/M/s Homo sapiens
Ka 3.9 10'6/M/s Homo sapiens
Ka 4.2 10'7/M/s Homo sapiens
Ka 9.0 10'7/M/s Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Kd = 1.4 nM 8.85 Binding affinity to human CA9 catalytic domain expressed in mammalian expression... 29466001
Carbonic anhydrase 2 Kd = 1.5 nM 8.82 Binding affinity to human full length His-tagged CA2 (1 to 260 residues) express... 29466001
Carbonic anhydrase 12 Kd = 1.8 nM 8.74 Binding affinity to CA12 (unknown origin) assessed as intrinsic thermodynamic eq... 29466001
Carbonic anhydrase 7 Kd = 3.6 nM 8.44 Binding affinity to CA7 (unknown origin) assessed as intrinsic thermodynamic equ... 29466001
Carbonic anhydrase 13 Kd = 5.6 nM 8.25 Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 resid... 29466001
Carbonic anhydrase 1 Kd = 110.0 nM 6.96 Binding affinity to CA1 (unknown origin) assessed as intrinsic thermodynamic equ... 29466001
Carbonic anhydrase 2 Kd = 130.0 nM 6.89 Binding affinity to human recombinant CA2 expressed in Escherichia coli after 30... 26805033
Carbonic anhydrase 2 Kd = 140.0 nM 6.85 Binding affinity to human recombinant CA2 expressed in Escherichia coli by fluor... 26805033
Carbonic anhydrase 13 Kd = 140.0 nM 6.85 Binding affinity to human recombinant CA13 by fluorescence-based thermal shift a... 26805033
Carbonic anhydrase 12 Kd = 180.0 nM 6.75 Binding affinity to human recombinant CA12 catalytic domain after 30 secs by sur... 26805033
Carbonic anhydrase 13 Kd = 180.0 nM 6.75 Binding affinity to human recombinant CA13 after 30 secs by surface plasmon reso... 26805033
Carbonic anhydrase 9 Kd = 200.0 nM 6.7 Binding affinity to human recombinant CA9 catalytic domain after 30 secs by surf... 26805033
Carbonic anhydrase 7 Kd = 310.0 nM 6.51 Binding affinity to human recombinant CA7 by fluorescence-based thermal shift as... 26805033
Carbonic anhydrase 2 Kd = 333.0 nM 6.48 Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assa... 24103428
Carbonic anhydrase 13 Kd = 333.0 nM 6.48 Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift ass... 24103428
Carbonic anhydrase 13 Kd = 330.0 nM 6.48 Binding affinity to human recombinant carbonic anhydrase-13 by thermal shift ass... 22440859
Carbonic anhydrase 2 Kd = 330.0 nM 6.48 Binding affinity to human recombinant carbonic anhydrase-2 by thermal shift assa... 22440859
Carbonic anhydrase 9 Kd = 360.0 nM 6.44 Binding affinity to human recombinant CA9 catalytic domain by fluorescence-based... 26805033
Carbonic anhydrase 7 Kd = 370.0 nM 6.43 Binding affinity to human recombinant CA7 after 30 secs by surface plasmon reson... 26805033
Carbonic anhydrase 2 Kd = 430.0 nM 6.37 Binding affinity to human recombinant carbonic anhydrase-2 by isothermal titrati... 22440859

Literature References

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