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Compound Detail

CHEMBL4457904

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Cc1cc(N2CC(c3n[nH]c(=S)o3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4457904
Phase Preclinical
Structure Type MOL
InChI Key QAUFHDKPIPYJNO-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

402.9
MW (Da)
2.17
ALogP
6
HBA
2
HBD
122.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15ClN4O4S2
MW 402.88
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.39

Activity Summary

Kd 14 meas. best 10.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Kd 10.62 8.895 0.0 2
Carbonic anhydrase 2
CHEMBL205
 Kd 10.26 8.63 0.1 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 10.22 8.555 0.1 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.96 8.48 0.1 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.8 8.2 0.2 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.42 7.45 0.4 2
Carbonic anhydrase 1
CHEMBL261
 Kd 9.02 7.55 1.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Kd = 0.024 nM 10.62 Binding affinity to recombinant human CA9 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 2 Kd = 0.055 nM 10.26 Binding affinity to recombinant human CA2 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 7 Kd = 0.06 nM 10.22 Binding affinity to recombinant human CA7 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 13 Kd = 0.11 nM 9.96 Binding affinity to recombinant human CA13 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 0.16 nM 9.8 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 1 Kd = 0.96 nM 9.02 Binding affinity to recombinant human CA1 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 9 Kd = 67.0 nM 7.17 Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 2 Kd = 100.0 nM 7.0 Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 13 Kd = 100.0 nM 7.0 Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 7 Kd = 130.0 nM 6.89 Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 250.0 nM 6.6 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 1 Kd = 830.0 nM 6.08 Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shif... 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 1 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 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