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Compound Detail

CHEMBL4593434

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NNC(=O)C1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4593434
Phase Preclinical
Structure Type MOL
InChI Key UCLAABICIDKCQY-UHFFFAOYSA-N
11
Targets
22
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
-1.32
ALogP
5
HBA
3
HBD
135.6
PSA (Ų)
0.36
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H14N4O4S
MW 298.32
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -2.18

Activity Summary

Kd 22 meas. best 10.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 14
CHEMBL3510
 Kd 10.19 8.115 0.1 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.96 8.08 0.1 2
Carbonic anhydrase 2
CHEMBL205
 Kd 9.85 8.075 0.1 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.8 7.985 0.2 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.4 7.53 0.4 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.24 7.12 0.6 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.01 7.205 1.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 8.7 7.09 2.0 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 8.49 6.745 3.2 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.36 6.735 4.4 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 7.96 6.13 11.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 14 Kd = 0.064 nM 10.19 Binding affinity to recombinant N-terminal His6x-tagged human CA14 (20 to 280 re... 30553625
Carbonic anhydrase 9 Kd = 0.11 nM 9.96 Binding affinity to recombinant human CA9 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 2 Kd = 0.14 nM 9.85 Binding affinity to recombinant human CA2 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 7 Kd = 0.16 nM 9.8 Binding affinity to recombinant human CA7 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 4 Kd = 0.4 nM 9.4 Binding affinity to recombinant human CA4 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 6 Kd = 0.57 nM 9.24 Binding affinity to recombinant human CA6 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 12 Kd = 0.98 nM 9.01 Binding affinity to recombinant human CA12 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 1 Kd = 2.0 nM 8.7 Binding affinity to recombinant human CA1 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 3.2 nM 8.49 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 13 Kd = 4.4 nM 8.36 Binding affinity to recombinant human CA13 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 5A, mitochondrial Kd = 11.0 nM 7.96 Binding affinity to recombinant full length C-terminal His6x-tagged human CA5A e... 30553625
Carbonic anhydrase 2 Kd = 500.0 nM 6.3 Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 9 Kd = 630.0 nM 6.2 Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 7 Kd = 670.0 nM 6.17 Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 14 Kd = 910.0 nM 6.04 Binding affinity to recombinant N-terminal His6x-tagged human CA14 (20 to 280 re... 30553625
Carbonic anhydrase 4 Kd = 2200.0 nM 5.66 Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 1 Kd = 3300.0 nM 5.48 Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 12 Kd = 4000.0 nM 5.4 Binding affinity to recombinant human CA12 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 13 Kd = 7700.0 nM 5.11 Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 10000.0 nM 5.0 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B 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