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Compound Detail

CHEMBL4474833

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Cc1cc(N2CC(C(=O)N/N=C/c3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4474833
Phase Preclinical
Structure Type MOL
InChI Key NEEUKYCSJKNGPX-SSDVNMTOSA-N
11
Targets
22
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
1.45
ALogP
5
HBA
2
HBD
121.9
PSA (Ų)
0.57
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 C20H22N4O4S
MW 414.49
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.85

Activity Summary

Kd 22 meas. best 10.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 14
CHEMBL3510
 Kd 10.43 8.065 0.0 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 10.23 8.19 0.1 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 10.03 7.865 0.1 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 9.96 7.83 0.1 2
Carbonic anhydrase 2
CHEMBL205
 Kd 9.8 7.73 0.2 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.64 7.47 0.2 2
Carbonic anhydrase 1
CHEMBL261
 Kd 9.47 7.565 0.3 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.43 7.015 0.4 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.74 6.64 1.8 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 8.72 6.62 1.9 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.48 6.57 3.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 14 Kd = 0.037 nM 10.43 Binding affinity to recombinant N-terminal His6x-tagged human CA14 (20 to 280 re... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 0.059 nM 10.23 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 9 Kd = 0.093 nM 10.03 Binding affinity to recombinant human CA9 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 5A, mitochondrial Kd = 0.11 nM 9.96 Binding affinity to recombinant full length C-terminal His6x-tagged human CA5A e... 30553625
Carbonic anhydrase 2 Kd = 0.16 nM 9.8 Binding affinity to recombinant human CA2 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 4 Kd = 0.23 nM 9.64 Binding affinity to recombinant human CA4 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 1 Kd = 0.34 nM 9.47 Binding affinity to recombinant human CA1 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 6 Kd = 0.37 nM 9.43 Binding affinity to recombinant human CA6 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 12 Kd = 1.8 nM 8.74 Binding affinity to recombinant human CA12 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 7 Kd = 1.9 nM 8.72 Binding affinity to recombinant human CA7 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 13 Kd = 3.3 nM 8.48 Binding affinity to recombinant human CA13 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 710.0 nM 6.15 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 5A, mitochondrial Kd = 2000.0 nM 5.7 Binding affinity to recombinant full length C-terminal His6x-tagged human CA5A e... 30553625
Carbonic anhydrase 9 Kd = 2000.0 nM 5.7 Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 14 Kd = 2000.0 nM 5.7 Binding affinity to recombinant N-terminal His6x-tagged human CA14 (20 to 280 re... 30553625
Carbonic anhydrase 2 Kd = 2200.0 nM 5.66 Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 1 Kd = 2200.0 nM 5.66 Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 4 Kd = 5000.0 nM 5.3 Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 13 Kd = 22000.0 nM 4.66 Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 6 Kd = 25000.0 nM 4.6 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 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