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Compound Detail

CHEMBL2010994

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CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2010994
Phase Preclinical
Structure Type MOL
InChI Key OMYTZYUGUKDESE-UHFFFAOYSA-N
8
Targets
47
Activities
1
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

381.5
MW (Da)
1.69
ALogP
6
HBA
2
HBD
123.0
PSA (Ų)
0.46
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 C16H19N3O4S2
MW 381.48
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.85

Activity Summary

Kd 47 meas. best 10.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 1
CHEMBL4105955
 Kd 10.42 10.42 0.0 1
Carbonic anhydrase 13
CHEMBL3912
 Kd 10.24 8.6367 0.1 6
Carbonic anhydrase 9
CHEMBL3594
 Kd 10.1 7.59 0.1 10
Carbonic anhydrase 2
CHEMBL205
 Kd 9.72 7.8229 0.2 7
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.64 7.465 0.2 6
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.55 7.015 0.3 10
Carbonic anhydrase 1
CHEMBL261
 Kd 9.32 8.61 0.5 5
Carbonic anhydrase 6
CHEMBL3025
 Kd 5.3 5.3 5000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 2.5 10'6/M/s Homo sapiens
Ka 9.0 10'8/M/s Homo sapiens
Ka 8.1 10'5/M/s Homo sapiens
Ka 2.0 10'8/M/s Homo sapiens
Ka 1.7 10'8/M/s Homo sapiens
Ka 4.4 10'7/M/s Homo sapiens
Ka 1.1 10'8/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 1 Kd = 0.038 nM 10.42 Binding affinity to CA1 (unknown origin) assessed as intrinsic thermodynamic equ... 29466001
Carbonic anhydrase 13 Kd = 0.058 nM 10.24 Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 resid... 29466001
Carbonic anhydrase 9 Kd = 0.08 nM 10.1 Binding affinity to human CA9 catalytic domain expressed in mammalian expression... 29466001
Carbonic anhydrase 2 Kd = 0.19 nM 9.72 Binding affinity to human full length His-tagged CA2 (1 to 260 residues) express... 29466001
Carbonic anhydrase 7 Kd = 0.23 nM 9.64 Binding affinity to CA7 (unknown origin) assessed as intrinsic thermodynamic equ... 29466001
Carbonic anhydrase 12 Kd = 0.28 nM 9.55 Binding affinity to CA12 (unknown origin) assessed as intrinsic thermodynamic eq... 29466001
Carbonic anhydrase 1 Kd = 0.48 nM 9.32 Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluor... 26805033
Carbonic anhydrase 13 Kd = 1.4 nM 8.85 Binding affinity to human recombinant CA13 by fluorescence-based thermal shift a... 26805033
Carbonic anhydrase 1 Kd = 1.9 nM 8.72 Binding affinity to human recombinant carbonic anhydrase-1 by thermal shift assa... 22440859
Carbonic anhydrase 1 Kd = 1.9 nM 8.72 Binding affinity to human recombinant carbonic anhydrase 1 expressed in Escheric... 24103428
Carbonic anhydrase 1 Kd = 2.6 nM 8.59 Binding affinity to human recombinant CA1 expressed in Escherichia coli after 30... 26805033
Carbonic anhydrase 13 Kd = 3.5 nM 8.46 Binding affinity to human recombinant carbonic anhydrase-13 by thermal shift ass... 22440859
Carbonic anhydrase 13 Kd = 3.5 nM 8.46 Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift ass... 24103428
Carbonic anhydrase 13 Kd = 4.2 nM 8.38 Binding affinity to human recombinant CA13 after 30 secs by surface plasmon reso... 26805033
Carbonic anhydrase 9 Kd = 11.0 nM 7.96 Binding affinity to human recombinant CA9 catalytic domain by fluorescence-based... 26805033
Carbonic anhydrase 7 Kd = 13.0 nM 7.89 Binding affinity to human recombinant CA7 by fluorescence-based thermal shift as... 26805033
Carbonic anhydrase 9 Kd = 13.0 nM 7.89 Binding affinity to human recombinant CA9 catalytic domain assessed as dissociat... 26805033
Carbonic anhydrase 2 Kd = 17.0 nM 7.77 Binding affinity to human recombinant CA2 expressed in Escherichia coli by fluor... 26805033
Carbonic anhydrase 9 Kd = 20.0 nM 7.7 Binding affinity to human recombinant CA9 catalytic domain assessed as dissociat... 26805033
Carbonic anhydrase 1 Kd = 20.0 nM 7.7 Binding affinity to human recombinant carbonic anhydrase-1 by isothermal titrati... 22440859

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
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 2 6
29466001 10.1021/acs.jmedchem.7b01408 Carbonic anhydrase 9 6
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 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