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Compound Detail

CHEMBL4452277

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

Basic Information

ChEMBL ID CHEMBL4452277
Phase Preclinical
Structure Type MOL
InChI Key PXKOFARYUUHCAL-UHFFFAOYSA-N
10
Targets
31
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

346.8
MW (Da)
1.04
ALogP
4
HBA
2
HBD
117.8
PSA (Ų)
0.85
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 C13H15ClN2O5S
MW 346.79
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.20

Activity Summary

Kd 31 meas. best 10.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Kd 10.57 9.4633 0.0 3
Carbonic anhydrase 9
CHEMBL3594
 Kd 10.0 8.8467 0.1 3
Carbonic anhydrase 2
CHEMBL205
 Kd 9.92 8.165 0.1 4
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.89 8.74 0.1 3
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.6 8.62 0.2 3
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.48 8.4133 0.3 3
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.22 8.11 0.6 3
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.15 7.8333 0.7 3
Carbonic anhydrase 1
CHEMBL261
 Kd 8.3 7.3233 5.0 3
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.48 7.48 33.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Kd = 0.027 nM 10.57 Inhibition of human recombinant CA7 assessed as intrinsic dissociation constant ... 33905966
Carbonic anhydrase 7 Kd = 0.027 nM 10.57 Binding affinity to recombinant human CA7 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 9 Kd = 0.1 nM 10.0 Binding affinity to recombinant human CA9 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 9 Kd = 0.1 nM 10.0 Inhibition of human recombinant CA9 assessed as intrinsic dissociation constant ... 33905966
Carbonic anhydrase 2 Kd = 0.12 nM 9.92 Binding affinity to recombinant human CA2 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 2 Kd = 0.12 nM 9.92 Inhibition of human recombinant CA2 assessed as intrinsic dissociation constant ... 33905966
Carbonic anhydrase 4 Kd = 0.13 nM 9.89 Binding affinity to recombinant human CA4 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 4 Kd = 0.13 nM 9.89 Inhibition of human recombinant CA4 assessed as intrinsic dissociation constant ... 33905966
Carbonic anhydrase 13 Kd = 0.25 nM 9.6 Binding affinity to recombinant human CA13 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 13 Kd = 0.25 nM 9.6 Inhibition of human recombinant CA13 assessed as intrinsic dissociation constant... 33905966
Carbonic anhydrase 5B, mitochondrial Kd = 0.33 nM 9.48 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 0.33 nM 9.48 Inhibition of human recombinant CA5B assessed as intrinsic dissociation constant... 33905966
Carbonic anhydrase 12 Kd = 0.6 nM 9.22 Binding affinity to recombinant human CA12 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 12 Kd = 0.6 nM 9.22 Inhibition of human recombinant CA12 assessed as intrinsic dissociation constant... 33905966
Carbonic anhydrase 6 Kd = 0.71 nM 9.15 Inhibition of human recombinant CA6 assessed as intrinsic dissociation constant ... 33905966
Carbonic anhydrase 6 Kd = 0.71 nM 9.15 Binding affinity to recombinant human CA6 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 1 Kd = 5.0 nM 8.3 Binding affinity to recombinant human CA1 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 1 Kd = 5.0 nM 8.3 Inhibition of human recombinant CA1 assessed as intrinsic dissociation constant ... 33905966
Carbonic anhydrase 3 Kd = 33.0 nM 7.48 Binding affinity to recombinant N-terminal His6x-tagged human CA3 (4 to 260 resi... 30553625
Carbonic anhydrase 3 Kd = 33.0 nM 7.48 Inhibition of human recombinant CA3 assessed as intrinsic dissociation constant ... 33905966

Literature References

PubMed DOI Target Context # Activities
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 2 3
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 3 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 4 2
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 3 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

Data from ChEMBL 36 via Core Engine