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Compound Detail

CHEMBL4558235

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COc1ccc(/C=N/NC(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4558235
Phase Preclinical
Structure Type MOL
InChI Key QXVXBVRIVQJMHL-FOKLQQMPSA-N
9
Targets
18
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
1.46
ALogP
6
HBA
2
HBD
131.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N4O5S
MW 444.51
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.73

Activity Summary

Kd 18 meas. best 10.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 10.26 8.215 0.1 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 10.03 7.865 0.1 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 10.0 7.83 0.1 2
Carbonic anhydrase 2
CHEMBL205
 Kd 9.82 7.76 0.1 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.68 7.265 0.2 2
Carbonic anhydrase 1
CHEMBL261
 Kd 9.52 7.61 0.3 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.96 6.855 1.1 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 8.92 6.835 1.2 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.51 6.595 3.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 5B, mitochondrial Kd = 0.055 nM 10.26 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 9 Kd = 0.093 nM 10.03 Binding affinity to recombinant human CA9 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 4 Kd = 0.1 nM 10.0 Binding affinity to recombinant human CA4 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 2 Kd = 0.15 nM 9.82 Binding affinity to recombinant human CA2 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 6 Kd = 0.21 nM 9.68 Binding affinity to recombinant human CA6 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 1 Kd = 0.3 nM 9.52 Binding affinity to recombinant human CA1 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 12 Kd = 1.1 nM 8.96 Binding affinity to recombinant human CA12 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 7 Kd = 1.2 nM 8.92 Binding affinity to recombinant human CA7 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 13 Kd = 3.1 nM 8.51 Binding affinity to recombinant human CA13 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 670.0 nM 6.17 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 2 Kd = 2000.0 nM 5.7 Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 1 Kd = 2000.0 nM 5.7 Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 9 Kd = 2000.0 nM 5.7 Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 4 Kd = 2200.0 nM 5.66 Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 6 Kd = 14000.0 nM 4.85 Binding affinity to recombinant human CA6 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 7 Kd = 18000.0 nM 4.75 Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 12 Kd = 18000.0 nM 4.75 Binding affinity to recombinant human CA12 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 13 Kd = 21000.0 nM 4.68 Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shi... 30553625

Literature References

PubMed DOI Target Context # Activities
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 2 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 1 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