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Compound Detail

CHEMBL4473602

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COC(=O)C1CC(=O)N(c2cc(C)c(S(N)(=O)=O)c(C)c2Cl)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4473602
Phase Preclinical
Structure Type MOL
InChI Key DNALKYILSFHWTG-UHFFFAOYSA-N
8
Targets
16
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

360.8
MW (Da)
1.13
ALogP
5
HBA
1
HBD
106.8
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H17ClN2O5S
MW 360.82
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.28

Activity Summary

Kd 16 meas. best 10.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Kd 10.8 9.17 0.0 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 10.8 9.325 0.0 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 10.8 9.2 0.0 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 10.46 8.73 0.0 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.44 7.72 0.4 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.27 7.295 0.5 2
Carbonic anhydrase 1
CHEMBL261
 Kd 9.11 7.64 0.8 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 7.89 7.89 13.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Kd = 0.016 nM 10.8 Binding affinity to recombinant human CA2 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 0.016 nM 10.8 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 13 Kd = 0.016 nM 10.8 Binding affinity to recombinant human CA13 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 9 Kd = 0.035 nM 10.46 Binding affinity to recombinant human CA9 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 4 Kd = 0.36 nM 9.44 Binding affinity to recombinant human CA4 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 6 Kd = 0.54 nM 9.27 Binding affinity to recombinant human CA6 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 1 Kd = 0.77 nM 9.11 Binding affinity to recombinant human CA1 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 7 Kd = 13.0 nM 7.89 Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 13 Kd = 14.0 nM 7.85 Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 25.0 nM 7.6 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 2 Kd = 29.0 nM 7.54 Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shif... 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 = 670.0 nM 6.17 Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 4 Kd = 1000.0 nM 6.0 Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 6 Kd = 4800.0 nM 5.32 Binding affinity to recombinant human CA6 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 7 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 9 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