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Compound Detail

CHEMBL4516072

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NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4516072
Phase Preclinical
Structure Type MOL
InChI Key NUJALWVOCRMDBE-UHFFFAOYSA-N
9
Targets
18
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
1.33
ALogP
4
HBA
2
HBD
109.6
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17N3O4S
MW 359.41
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -2.13

Activity Summary

Kd 18 meas. best 10.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Kd 10.92 9.1 0.0 2
Carbonic anhydrase 2
CHEMBL205
 Kd 10.52 8.79 0.0 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 10.47 8.715 0.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 9.72 8.15 0.2 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.72 7.895 0.2 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.66 7.96 0.2 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.59 7.515 0.3 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.33 7.755 0.5 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.77 7.01 1.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Kd = 0.012 nM 10.92 Binding affinity to recombinant human CA9 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 2 Kd = 0.03 nM 10.52 Binding affinity to recombinant human CA2 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 7 Kd = 0.034 nM 10.47 Binding affinity to recombinant human CA7 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 1 Kd = 0.19 nM 9.72 Binding affinity to recombinant human CA1 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 4 Kd = 0.19 nM 9.72 Binding affinity to recombinant human CA4 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 0.22 nM 9.66 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 6 Kd = 0.26 nM 9.59 Binding affinity to recombinant human CA6 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 13 Kd = 0.47 nM 9.33 Binding affinity to recombinant human CA13 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 12 Kd = 1.7 nM 8.77 Binding affinity to recombinant human CA12 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 9 Kd = 53.0 nM 7.28 Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 2 Kd = 88.0 nM 7.06 Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 7 Kd = 110.0 nM 6.96 Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 1 Kd = 260.0 nM 6.58 Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 550.0 nM 6.26 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 13 Kd = 660.0 nM 6.18 Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 4 Kd = 850.0 nM 6.07 Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 6 Kd = 3600.0 nM 5.44 Binding affinity to recombinant human CA6 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 12 Kd = 5600.0 nM 5.25 Binding affinity to recombinant human CA12 by DSF-based fluorescence thermal shi... 30553625

Literature References

PubMed DOI Target Context # Activities
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 1 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 2 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 4 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 5A, mitochondrial 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 5B, mitochondrial 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 6 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 7 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 9 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 12 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 13 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 14 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 3 1

Data from ChEMBL 36 via Core Engine