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Compound Detail

CHEMBL4567746

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

Basic Information

ChEMBL ID CHEMBL4567746
Phase Preclinical
Structure Type MOL
InChI Key ILHVIROQSRNVIQ-UHFFFAOYSA-N
10
Targets
20
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
-0.14
ALogP
5
HBA
1
HBD
106.8
PSA (Ų)
0.78
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 C12H14N2O5S
MW 298.32
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.75

Activity Summary

Kd 20 meas. best 10.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Kd 10.52 8.645 0.0 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 10.51 8.7 0.0 2
Carbonic anhydrase 2
CHEMBL205
 Kd 10.37 8.595 0.0 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.57 7.695 0.3 2
Carbonic anhydrase 1
CHEMBL261
 Kd 9.24 7.62 0.6 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.2 7.58 0.6 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.01 7.205 1.0 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.0 7.24 1.0 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 7.03 7.03 94.0 1
Carbonic anhydrase 14
CHEMBL3510
 Kd 7.02 7.02 96.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Kd = 0.03 nM 10.52 Binding affinity to recombinant human CA9 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 7 Kd = 0.031 nM 10.51 Binding affinity to recombinant human CA7 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 2 Kd = 0.043 nM 10.37 Binding affinity to recombinant human CA2 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 4 Kd = 0.27 nM 9.57 Binding affinity to recombinant human CA4 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 1 Kd = 0.58 nM 9.24 Binding affinity to recombinant human CA1 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 13 Kd = 0.63 nM 9.2 Binding affinity to recombinant human CA13 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 12 Kd = 0.98 nM 9.01 Binding affinity to recombinant human CA12 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 1.0 nM 9.0 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 6 Kd = 94.0 nM 7.03 Binding affinity to recombinant human CA6 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 14 Kd = 96.0 nM 7.02 Binding affinity to recombinant N-terminal His6x-tagged human CA14 (20 to 280 re... 30553625
Carbonic anhydrase 7 Kd = 130.0 nM 6.89 Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 2 Kd = 150.0 nM 6.82 Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 9 Kd = 170.0 nM 6.77 Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 1 Kd = 1000.0 nM 6.0 Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 13 Kd = 1100.0 nM 5.96 Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 4 Kd = 1500.0 nM 5.82 Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 3300.0 nM 5.48 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 12 Kd = 4000.0 nM 5.4 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