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Compound Detail

CHEMBL4577083

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Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)O)CC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4577083
Phase Preclinical
Structure Type MOL
InChI Key MTHLUECOFDPPBS-UHFFFAOYSA-N
11
Targets
22
Activities
1
Assay Types
0
PK Parameters
12
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 -1.64

Activity Summary

Kd 22 meas. best 9.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 14
CHEMBL3510
 Kd 9.48 7.445 0.3 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.39 7.675 0.4 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.34 7.755 0.5 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.26 7.42 0.6 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.11 7.34 0.8 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.82 6.74 1.5 2
Carbonic anhydrase 2
CHEMBL205
 Kd 8.68 6.935 2.1 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.62 6.855 2.4 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 8.39 6.555 4.1 2
Carbonic anhydrase 1
CHEMBL261
 Kd 7.58 6.0 26.0 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.54 7.54 29.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 14 Kd = 0.33 nM 9.48 Binding affinity to recombinant N-terminal His6x-tagged human CA14 (20 to 280 re... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 0.41 nM 9.39 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 13 Kd = 0.46 nM 9.34 Binding affinity to recombinant human CA13 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 9 Kd = 0.55 nM 9.26 Binding affinity to recombinant human CA9 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 7 Kd = 0.78 nM 9.11 Binding affinity to recombinant human CA7 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 6 Kd = 1.5 nM 8.82 Binding affinity to recombinant human CA6 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 2 Kd = 2.1 nM 8.68 Binding affinity to recombinant human CA2 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 12 Kd = 2.4 nM 8.62 Binding affinity to recombinant human CA12 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 4 Kd = 4.1 nM 8.39 Binding affinity to recombinant human CA4 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 1 Kd = 26.0 nM 7.58 Binding affinity to recombinant human CA1 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 3 Kd = 29.0 nM 7.54 Binding affinity to recombinant N-terminal His6x-tagged human CA3 (4 to 260 resi... 30553625
Carbonic anhydrase 13 Kd = 670.0 nM 6.17 Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 1100.0 nM 5.96 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 9 Kd = 2600.0 nM 5.58 Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 7 Kd = 2700.0 nM 5.57 Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 14 Kd = 3900.0 nM 5.41 Binding affinity to recombinant N-terminal His6x-tagged human CA14 (20 to 280 re... 30553625
Carbonic anhydrase 2 Kd = 6400.0 nM 5.19 Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 12 Kd = 8100.0 nM 5.09 Binding affinity to recombinant human CA12 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 4 Kd = 19000.0 nM 4.72 Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 6 Kd = 22000.0 nM 4.66 Binding affinity to recombinant human CA6 by DSF-based fluorescence thermal shif... 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 3 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

Data from ChEMBL 36 via Core Engine