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Compound Detail

CHEMBL4555586

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Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)CC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4555586
Phase Preclinical
Structure Type MOL
InChI Key GGHMHTCINUOUQI-LSHDLFTRSA-N
9
Targets
18
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

459.5
MW (Da)
1.36
ALogP
7
HBA
2
HBD
165.1
PSA (Ų)
0.38
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 C20H21N5O6S
MW 459.48
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -2.17

Activity Summary

Kd 18 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 13
CHEMBL3912
 Kd 9.66 8.08 0.2 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.6 7.78 0.2 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.42 7.655 0.4 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.17 7.085 0.7 2
Carbonic anhydrase 2
CHEMBL205
 Kd 9.16 7.42 0.7 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 8.43 6.6 3.7 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.4 6.625 4.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 8.37 6.79 4.3 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 13 Kd = 0.22 nM 9.66 Binding affinity to recombinant human CA13 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 9 Kd = 0.25 nM 9.6 Binding affinity to recombinant human CA9 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 7 Kd = 0.38 nM 9.42 Binding affinity to recombinant human CA7 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 6 Kd = 0.68 nM 9.17 Binding affinity to recombinant human CA6 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 2 Kd = 0.69 nM 9.16 Binding affinity to recombinant human CA2 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 4 Kd = 3.7 nM 8.43 Binding affinity to recombinant human CA4 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 12 Kd = 4.0 nM 8.4 Binding affinity to recombinant human CA12 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 1 Kd = 4.3 nM 8.37 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 = 320.0 nM 6.5 Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 9 Kd = 1100.0 nM 5.96 Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 7 Kd = 1300.0 nM 5.89 Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 2 Kd = 2100.0 nM 5.68 Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 1 Kd = 6200.0 nM 5.21 Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 6 Kd = 9900.0 nM 5.0 Binding affinity to recombinant human CA6 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 12 Kd = 14000.0 nM 4.85 Binding affinity to recombinant human CA12 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 4 Kd = 17000.0 nM 4.77 Binding affinity to recombinant human CA4 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