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Compound Detail

CHEMBL4448119

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Cc1cc(NC(=O)C2CC(=O)N(c3ccccc3)C2)cc(C)c1S(N)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4448119
Phase Preclinical
Structure Type MOL
InChI Key XKSNHXULXLMTSO-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

387.5
MW (Da)
1.94
ALogP
4
HBA
2
HBD
109.6
PSA (Ų)
0.84
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 C19H21N3O4S
MW 387.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.97

Activity Summary

Kd 11 meas. best 9.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 1
CHEMBL261
 Kd 9.62 7.71 0.2 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.51 7.34 0.3 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.29 7.185 0.5 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.25 7.33 0.6 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.18 6.765 0.7 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 1 Kd = 0.24 nM 9.62 Binding affinity to recombinant human CA1 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 4 Kd = 0.31 nM 9.51 Binding affinity to recombinant human CA4 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 7 Kd = 0.51 nM 9.29 Binding affinity to recombinant human CA7 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 13 Kd = 0.56 nM 9.25 Binding affinity to recombinant human CA13 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 6 Kd = 0.66 nM 9.18 Binding affinity to recombinant human CA6 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 12 Kd = 12.0 nM 7.92 Binding affinity to recombinant human CA12 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 1 Kd = 1600.0 nM 5.8 Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 13 Kd = 3900.0 nM 5.41 Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 4 Kd = 6800.0 nM 5.17 Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 7 Kd = 8300.0 nM 5.08 Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 6 Kd = 45000.0 nM 4.35 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 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