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Compound Detail

CHEMBL4439909

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Cc1cc(N2CC(C(=O)O)CC2=O)cc(C)c1S(N)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4439909
Phase Preclinical
Structure Type MOL
InChI Key LYVVRBXEBODTED-UHFFFAOYSA-N
11
Targets
33
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
0.39
ALogP
4
HBA
2
HBD
117.8
PSA (Ų)
0.84
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 C13H16N2O5S
MW 312.35
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.37

Activity Summary

Kd 33 meas. best 10.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 14
CHEMBL3510
 Kd 10.23 8.6533 0.1 3
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.64 8.1933 0.2 3
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.57 8.1233 0.3 3
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.57 8.2067 0.3 3
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.43 7.82 0.4 3
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 9.34 7.92 0.5 3
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.31 7.91 0.5 3
Carbonic anhydrase 2
CHEMBL205
 Kd 9.05 7.6733 0.9 3
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.92 7.64 1.2 3
Carbonic anhydrase 7
CHEMBL2326
 Kd 8.89 7.4933 1.3 3
Carbonic anhydrase 1
CHEMBL261
 Kd 8.52 7.2467 3.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 14 Kd = 0.059 nM 10.23 Inhibition of human recombinant CA14 assessed as intrinsic dissociation constant... 33905966
Carbonic anhydrase 14 Kd = 0.059 nM 10.23 Binding affinity to recombinant N-terminal His6x-tagged human CA14 (20 to 280 re... 30553625
Carbonic anhydrase 9 Kd = 0.23 nM 9.64 Binding affinity to recombinant human CA9 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 9 Kd = 0.23 nM 9.64 Inhibition of human recombinant CA9 assessed as intrinsic dissociation constant ... 33905966
Carbonic anhydrase 4 Kd = 0.27 nM 9.57 Binding affinity to recombinant human CA4 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 0.27 nM 9.57 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 4 Kd = 0.27 nM 9.57 Inhibition of human recombinant CA4 assessed as intrinsic dissociation constant ... 33905966
Carbonic anhydrase 5B, mitochondrial Kd = 0.27 nM 9.57 Inhibition of human recombinant CA5B assessed as intrinsic dissociation constant... 33905966
Carbonic anhydrase 6 Kd = 0.37 nM 9.43 Binding affinity to recombinant human CA6 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 6 Kd = 0.37 nM 9.43 Inhibition of human recombinant CA6 assessed as intrinsic dissociation constant ... 33905966
Carbonic anhydrase 5A, mitochondrial Kd = 0.46 nM 9.34 Binding affinity to recombinant full length C-terminal His6x-tagged human CA5A e... 30553625
Carbonic anhydrase 5A, mitochondrial Kd = 0.46 nM 9.34 Inhibition of human recombinant CA5A assessed as intrinsic dissociation constant... 33905966
Carbonic anhydrase 12 Kd = 0.49 nM 9.31 Binding affinity to recombinant human CA12 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 12 Kd = 0.49 nM 9.31 Inhibition of human recombinant CA12 assessed as intrinsic dissociation constant... 33905966
Carbonic anhydrase 2 Kd = 0.89 nM 9.05 Binding affinity to recombinant human CA2 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 2 Kd = 0.89 nM 9.05 Inhibition of human recombinant CA2 assessed as intrinsic dissociation constant ... 33905966
Carbonic anhydrase 13 Kd = 1.2 nM 8.92 Binding affinity to recombinant human CA13 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 13 Kd = 1.2 nM 8.92 Inhibition of human recombinant CA13 assessed as intrinsic dissociation constant... 33905966
Carbonic anhydrase 7 Kd = 1.3 nM 8.89 Binding affinity to recombinant human CA7 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 7 Kd = 1.3 nM 8.89 Inhibition of human recombinant CA7 assessed as intrinsic dissociation constant ... 33905966

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 14 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 13 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 12 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 9 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 7 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 6 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 5B, mitochondrial 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 5A, mitochondrial 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 4 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 2 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 3 1
33905966 10.1016/j.bmc.2021.116140 Carbonic anhydrase 1 1
33905966 10.1016/j.bmc.2021.116140 Carbonic anhydrase 2 1
33905966 10.1016/j.bmc.2021.116140 Carbonic anhydrase 4 1
33905966 10.1016/j.bmc.2021.116140 Carbonic anhydrase 5A, mitochondrial 1
33905966 10.1016/j.bmc.2021.116140 Carbonic anhydrase 5B, mitochondrial 1
33905966 10.1016/j.bmc.2021.116140 Carbonic anhydrase 6 1
33905966 10.1016/j.bmc.2021.116140 Carbonic anhydrase 7 1
33905966 10.1016/j.bmc.2021.116140 Carbonic anhydrase 9 1

Data from ChEMBL 36 via Core Engine