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Compound Detail

CHEMBL4458989

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Cc1cc(N2CC(C(=O)NN)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4458989
Phase Preclinical
Structure Type MOL
InChI Key ZZBVZOGPOHYKDO-UHFFFAOYSA-N
9
Targets
18
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

360.8
MW (Da)
-0.05
ALogP
5
HBA
3
HBD
135.6
PSA (Ų)
0.39
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 C13H17ClN4O4S
MW 360.82
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.65

Activity Summary

Kd 18 meas. best 10.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Kd 10.32 8.66 0.0 2
Carbonic anhydrase 2
CHEMBL205
 Kd 10.1 8.475 0.1 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 10.05 8.45 0.1 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.92 8.2 0.1 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.74 8.02 0.2 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.64 8.17 0.2 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.27 7.295 0.5 2
Carbonic anhydrase 1
CHEMBL261
 Kd 8.54 7.07 2.9 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Kd = 0.048 nM 10.32 Binding affinity to recombinant human CA7 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 2 Kd = 0.079 nM 10.1 Binding affinity to recombinant human CA2 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 0.089 nM 10.05 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 9 Kd = 0.12 nM 9.92 Binding affinity to recombinant human CA9 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 4 Kd = 0.18 nM 9.74 Binding affinity to recombinant human CA4 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 13 Kd = 0.23 nM 9.64 Binding affinity to recombinant human CA13 assessed as intrinsic dissociation co... 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 = 2.9 nM 8.54 Binding affinity to recombinant human CA1 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 14 Kd = 40.0 nM 7.4 Binding affinity to recombinant N-terminal His6x-tagged human CA14 (20 to 280 re... 30553625
Carbonic anhydrase 7 Kd = 100.0 nM 7.0 Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 2 Kd = 140.0 nM 6.85 Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 140.0 nM 6.85 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 13 Kd = 200.0 nM 6.7 Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 9 Kd = 330.0 nM 6.48 Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 4 Kd = 500.0 nM 6.3 Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 1 Kd = 2500.0 nM 5.6 Binding affinity to recombinant human CA1 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