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Compound Detail

CHEMBL4475315

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

Basic Information

ChEMBL ID CHEMBL4475315
Phase Preclinical
Structure Type MOL
InChI Key SPSNHNYTLIKLAR-PGGKNCGUSA-N
9
Targets
18
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

527.8
MW (Da)
2.87
ALogP
5
HBA
2
HBD
121.9
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20BrClN4O4S
MW 527.83
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.74

Activity Summary

Kd 18 meas. best 10.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Kd 10.55 8.925 0.0 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 10.51 8.855 0.0 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 10.15 8.425 0.1 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 10.12 8.645 0.1 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 10.0 8.02 0.1 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.92 8.195 0.1 2
Carbonic anhydrase 1
CHEMBL261
 Kd 9.19 7.72 0.6 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.16 7.505 0.7 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 8.11 8.11 7.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Kd = 0.028 nM 10.55 Binding affinity to recombinant human CA2 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 7 Kd = 0.031 nM 10.51 Binding affinity to recombinant human CA7 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 9 Kd = 0.071 nM 10.15 Binding affinity to recombinant human CA9 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 13 Kd = 0.076 nM 10.12 Binding affinity to recombinant human CA13 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 6 Kd = 0.1 nM 10.0 Binding affinity to recombinant human CA6 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 4 Kd = 0.12 nM 9.92 Binding affinity to recombinant human CA4 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 1 Kd = 0.64 nM 9.19 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 = 7.7 nM 8.11 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 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 7 Kd = 63.0 nM 7.2 Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 13 Kd = 67.0 nM 7.17 Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 9 Kd = 200.0 nM 6.7 Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 4 Kd = 340.0 nM 6.47 Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 1 Kd = 560.0 nM 6.25 Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 6 Kd = 920.0 nM 6.04 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