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Compound Detail

CHEMBL4461481

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Cc1cc(C)n(NC(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3Cl)C2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4461481
Phase Preclinical
Structure Type MOL
InChI Key SQIXPRUJAUUIMS-UHFFFAOYSA-N
8
Targets
16
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

439.9
MW (Da)
1.54
ALogP
6
HBA
2
HBD
127.4
PSA (Ų)
0.75
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 C18H22ClN5O4S
MW 439.93
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.72

Activity Summary

Kd 16 meas. best 10.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Kd 10.96 9.33 0.0 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 10.96 9.48 0.0 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 10.92 9.26 0.0 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 10.46 8.73 0.0 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 10.21 8.605 0.1 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.42 7.45 0.4 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.02 7.36 1.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 8.89 7.425 1.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Kd = 0.011 nM 10.96 Binding affinity to recombinant human CA2 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 13 Kd = 0.011 nM 10.96 Binding affinity to recombinant human CA13 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 7 Kd = 0.012 nM 10.92 Binding affinity to recombinant human CA7 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 5B, mitochondrial Kd = 0.062 nM 10.21 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 6 Kd = 0.38 nM 9.42 Binding affinity to recombinant human CA6 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 12 Kd = 0.96 nM 9.02 Binding affinity to recombinant human CA12 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 1 Kd = 1.3 nM 8.89 Binding affinity to recombinant human CA1 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 13 Kd = 10.0 nM 8.0 Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 2 Kd = 20.0 nM 7.7 Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 7 Kd = 25.0 nM 7.6 Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 100.0 nM 7.0 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 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 = 1100.0 nM 5.96 Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 12 Kd = 2000.0 nM 5.7 Binding affinity to recombinant human CA12 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 6 Kd = 3300.0 nM 5.48 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