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Compound Detail

CHEMBL4555622

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Cc1cc(N2CC(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4555622
Phase Preclinical
Structure Type MOL
InChI Key VNBKZNNTVDGEAL-NUGSKGIGSA-N
9
Targets
18
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

493.9
MW (Da)
2.02
ALogP
7
HBA
2
HBD
165.1
PSA (Ų)
0.35
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 C20H20ClN5O6S
MW 493.93
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.86

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 9.355 0.0 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 10.68 9.025 0.0 2
Carbonic anhydrase 2
CHEMBL205
 Kd 10.55 8.925 0.0 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 10.44 8.72 0.0 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 10.2 8.725 0.1 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 10.04 8.065 0.1 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.77 8.045 0.2 2
Carbonic anhydrase 1
CHEMBL261
 Kd 9.41 7.945 0.4 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.16 7.505 0.7 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 7 Kd = 0.021 nM 10.68 Binding affinity to recombinant human CA7 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 2 Kd = 0.028 nM 10.55 Binding affinity to recombinant human CA2 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 9 Kd = 0.036 nM 10.44 Binding affinity to recombinant human CA9 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 13 Kd = 0.063 nM 10.2 Binding affinity to recombinant human CA13 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 6 Kd = 0.092 nM 10.04 Binding affinity to recombinant human CA6 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 4 Kd = 0.17 nM 9.77 Binding affinity to recombinant human CA4 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 1 Kd = 0.39 nM 9.41 Binding affinity to recombinant human CA1 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 12 Kd = 0.69 nM 9.16 Binding affinity to recombinant human CA12 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 18.0 nM 7.75 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 7 Kd = 43.0 nM 7.37 Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 2 Kd = 50.0 nM 7.3 Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 13 Kd = 56.0 nM 7.25 Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 9 Kd = 100.0 nM 7.0 Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 1 Kd = 330.0 nM 6.48 Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 4 Kd = 480.0 nM 6.32 Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 6 Kd = 810.0 nM 6.09 Binding affinity to recombinant human CA6 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 12 Kd = 1400.0 nM 5.85 Binding affinity to recombinant human CA12 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