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Compound Detail

CHEMBL4464359

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Cc1cc(N2CC(C(=O)NNC(=S)Nc3ccccc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4464359
Phase Preclinical
Structure Type MOL
InChI Key AXMIQJUZUXLXAR-UHFFFAOYSA-N
8
Targets
16
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

496.0
MW (Da)
1.97
ALogP
5
HBA
4
HBD
133.6
PSA (Ų)
0.38
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22ClN5O4S2
MW 496.01
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.95

Activity Summary

Kd 16 meas. best 10.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 13
CHEMBL3912
 Kd 10.8 9.325 0.0 2
Carbonic anhydrase 2
CHEMBL205
 Kd 10.74 9.12 0.0 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 10.46 8.73 0.0 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 10.32 8.66 0.0 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.89 8.295 0.1 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.74 8.09 0.2 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.6 7.63 0.2 2
Carbonic anhydrase 1
CHEMBL261
 Kd 9.38 7.91 0.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 13 Kd = 0.016 nM 10.8 Binding affinity to recombinant human CA13 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 2 Kd = 0.018 nM 10.74 Binding affinity to recombinant human CA2 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 9 Kd = 0.035 nM 10.46 Binding affinity to recombinant human CA9 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 7 Kd = 0.048 nM 10.32 Binding affinity to recombinant human CA7 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 0.13 nM 9.89 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 12 Kd = 0.18 nM 9.74 Binding affinity to recombinant human CA12 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 6 Kd = 0.25 nM 9.6 Binding affinity to recombinant human CA6 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 1 Kd = 0.42 nM 9.38 Binding affinity to recombinant human CA1 assessed as intrinsic dissociation con... 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 2 Kd = 32.0 nM 7.5 Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shif... 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 9 Kd = 100.0 nM 7.0 Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 200.0 nM 6.7 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 1 Kd = 360.0 nM 6.44 Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 12 Kd = 360.0 nM 6.44 Binding affinity to recombinant human CA12 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 6 Kd = 2200.0 nM 5.66 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 1 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 3 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 4 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 2 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

Data from ChEMBL 36 via Core Engine