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Compound Detail

CHEMBL4444784

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Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)N/N=C/c2ccccc2)CC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4444784
Phase Preclinical
Structure Type MOL
InChI Key UHOITOKAAASPAH-SSDVNMTOSA-N
10
Targets
20
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
1.45
ALogP
5
HBA
2
HBD
121.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N4O4S
MW 414.49
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -2.05

Activity Summary

Kd 20 meas. best 10.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 10.96 9.255 0.0 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 10.41 8.37 0.0 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.54 7.96 0.3 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.52 7.685 0.3 2
Carbonic anhydrase 2
CHEMBL205
 Kd 9.37 7.63 0.4 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.25 7.485 0.6 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.18 7.1 0.7 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 8.8 6.96 1.6 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.57 6.8 2.7 2
Carbonic anhydrase 1
CHEMBL261
 Kd 8.3 6.725 5.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 5B, mitochondrial Kd = 0.011 nM 10.96 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 14 Kd = 0.039 nM 10.41 Binding affinity to recombinant N-terminal His6x-tagged human CA14 (20 to 280 re... 30553625
Carbonic anhydrase 13 Kd = 0.29 nM 9.54 Binding affinity to recombinant human CA13 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 9 Kd = 0.3 nM 9.52 Binding affinity to recombinant human CA9 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 2 Kd = 0.43 nM 9.37 Binding affinity to recombinant human CA2 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 7 Kd = 0.56 nM 9.25 Binding affinity to recombinant human CA7 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 6 Kd = 0.66 nM 9.18 Binding affinity to recombinant human CA6 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 4 Kd = 1.6 nM 8.8 Binding affinity to recombinant human CA4 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 12 Kd = 2.7 nM 8.57 Binding affinity to recombinant human CA12 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 1 Kd = 5.0 nM 8.3 Binding affinity to recombinant human CA1 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 28.0 nM 7.55 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 13 Kd = 420.0 nM 6.38 Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 14 Kd = 470.0 nM 6.33 Binding affinity to recombinant N-terminal His6x-tagged human CA14 (20 to 280 re... 30553625
Carbonic anhydrase 2 Kd = 1300.0 nM 5.89 Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 9 Kd = 1400.0 nM 5.85 Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 7 Kd = 1900.0 nM 5.72 Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 1 Kd = 7100.0 nM 5.15 Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 4 Kd = 7600.0 nM 5.12 Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 12 Kd = 9300.0 nM 5.03 Binding affinity to recombinant human CA12 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 6 Kd = 9600.0 nM 5.02 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 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