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Compound Detail

CHEMBL4474251

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NS(=O)(=O)c1ccc(N2CC(C(=O)N/N=C/c3ccccc3)CC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4474251
Phase Preclinical
Structure Type MOL
InChI Key BNOSIOACPICPJD-RGVLZGJSSA-N
11
Targets
22
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
0.84
ALogP
5
HBA
2
HBD
121.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N4O4S
MW 386.43
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -2.10

Activity Summary

Kd 22 meas. best 10.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Kd 10.96 9.095 0.0 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 10.85 8.775 0.0 2
Carbonic anhydrase 2
CHEMBL205
 Kd 10.33 8.55 0.0 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.92 8.11 0.1 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.92 7.81 0.1 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.66 7.775 0.2 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 9.46 7.615 0.3 2
Carbonic anhydrase 1
CHEMBL261
 Kd 9.43 7.815 0.4 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.41 7.65 0.4 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.32 7.7 0.5 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.21 7.405 0.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Kd = 0.011 nM 10.96 Binding affinity to recombinant human CA9 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 14 Kd = 0.014 nM 10.85 Binding affinity to recombinant N-terminal His6x-tagged human CA14 (20 to 280 re... 30553625
Carbonic anhydrase 2 Kd = 0.047 nM 10.33 Binding affinity to recombinant human CA2 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 6 Kd = 0.12 nM 9.92 Binding affinity to recombinant human CA6 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 7 Kd = 0.12 nM 9.92 Binding affinity to recombinant human CA7 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 4 Kd = 0.22 nM 9.66 Binding affinity to recombinant human CA4 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 5A, mitochondrial Kd = 0.35 nM 9.46 Binding affinity to recombinant full length C-terminal His6x-tagged human CA5A e... 30553625
Carbonic anhydrase 1 Kd = 0.37 nM 9.43 Binding affinity to recombinant human CA1 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 0.39 nM 9.41 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 13 Kd = 0.48 nM 9.32 Binding affinity to recombinant human CA13 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 12 Kd = 0.61 nM 9.21 Binding affinity to recombinant human CA12 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 9 Kd = 59.0 nM 7.23 Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 2 Kd = 170.0 nM 6.77 Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 14 Kd = 200.0 nM 6.7 Binding affinity to recombinant N-terminal His6x-tagged human CA14 (20 to 280 re... 30553625
Carbonic anhydrase 7 Kd = 500.0 nM 6.3 Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 1 Kd = 630.0 nM 6.2 Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 13 Kd = 830.0 nM 6.08 Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 4 Kd = 1300.0 nM 5.89 Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 1300.0 nM 5.89 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 5A, mitochondrial Kd = 1700.0 nM 5.77 Binding affinity to recombinant full length C-terminal His6x-tagged human CA5A e... 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