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Compound Detail

CHEMBL4449149

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Cc1cc(C)n(NC(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3)C2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4449149
Phase Preclinical
Structure Type MOL
InChI Key WPFRINFKBVFRCT-UHFFFAOYSA-N
9
Targets
18
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
0.89
ALogP
6
HBA
2
HBD
127.4
PSA (Ų)
0.78
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 C18H23N5O4S
MW 405.48
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.86

Activity Summary

Kd 18 meas. best 10.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 10.39 8.345 0.0 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 10.03 7.865 0.1 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 10.03 7.865 0.1 2
Carbonic anhydrase 2
CHEMBL205
 Kd 9.82 7.76 0.1 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.37 6.955 0.4 2
Carbonic anhydrase 1
CHEMBL261
 Kd 9.35 7.445 0.5 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.92 7.0 1.2 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 8.68 6.58 2.1 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.38 6.275 4.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 5B, mitochondrial Kd = 0.041 nM 10.39 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 4 Kd = 0.093 nM 10.03 Binding affinity to recombinant human CA4 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 9 Kd = 0.093 nM 10.03 Binding affinity to recombinant human CA9 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 2 Kd = 0.15 nM 9.82 Binding affinity to recombinant human CA2 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 6 Kd = 0.43 nM 9.37 Binding affinity to recombinant human CA6 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 1 Kd = 0.45 nM 9.35 Binding affinity to recombinant human CA1 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 13 Kd = 1.2 nM 8.92 Binding affinity to recombinant human CA13 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 7 Kd = 2.1 nM 8.68 Binding affinity to recombinant human CA7 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 12 Kd = 4.2 nM 8.38 Binding affinity to recombinant human CA12 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 500.0 nM 6.3 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 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 4 Kd = 2000.0 nM 5.7 Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shif... 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 1 Kd = 2900.0 nM 5.54 Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 13 Kd = 8300.0 nM 5.08 Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 6 Kd = 29000.0 nM 4.54 Binding affinity to recombinant human CA6 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 7 Kd = 33000.0 nM 4.48 Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 12 Kd = 67000.0 nM 4.17 Binding affinity to recombinant human CA12 by DSF-based fluorescence thermal shi... 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