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Compound Detail

CHEMBL4587295

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

Basic Information

ChEMBL ID CHEMBL4587295
Phase Preclinical
Structure Type MOL
InChI Key VILBOPLLOHPBBF-AUEPDCJTSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

448.9
MW (Da)
2.11
ALogP
5
HBA
2
HBD
121.9
PSA (Ų)
0.54
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 C20H21ClN4O4S
MW 448.93
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.96

Activity Summary

Kd 12 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 2
CHEMBL205
 Kd 9.82 7.76 0.1 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.8 7.64 0.2 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.68 7.265 0.2 2
Carbonic anhydrase 1
CHEMBL261
 Kd 9.6 7.685 0.2 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.08 6.915 0.8 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 2 Kd = 0.15 nM 9.82 Binding affinity to recombinant human CA2 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 9 Kd = 0.16 nM 9.8 Binding affinity to recombinant human CA9 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 = 0.25 nM 9.6 Binding affinity to recombinant human CA1 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 4 Kd = 0.83 nM 9.08 Binding affinity to recombinant human CA4 assessed as intrinsic dissociation con... 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 1 Kd = 1700.0 nM 5.77 Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shif... 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 9 Kd = 3300.0 nM 5.48 Binding affinity to recombinant human CA9 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 4 Kd = 18000.0 nM 4.75 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 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 9 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
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 7 1
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 12 1
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 13 1

Data from ChEMBL 36 via Core Engine