Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4570253

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cc(N2CC(c3n[nH]c(=S)o3)CC2=O)cc(C)c1S(N)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4570253
Phase Preclinical
Structure Type MOL
InChI Key UDYCPRDAOLRKNS-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
1.52
ALogP
6
HBA
2
HBD
122.3
PSA (Ų)
0.79
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 C14H16N4O4S2
MW 368.44
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.54

Activity Summary

Kd 14 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.8 7.64 0.2 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.8 7.75 0.2 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.49 7.325 0.3 2
Carbonic anhydrase 2
CHEMBL205
 Kd 9.25 7.18 0.6 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.12 6.71 0.8 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 8.89 6.795 1.3 2
Carbonic anhydrase 1
CHEMBL261
 Kd 8.82 6.91 1.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 9 Kd = 0.16 nM 9.8 Binding affinity to recombinant human CA9 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 4 Kd = 0.32 nM 9.49 Binding affinity to recombinant human CA4 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 2 Kd = 0.56 nM 9.25 Binding affinity to recombinant human CA2 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 6 Kd = 0.75 nM 9.12 Binding affinity to recombinant human CA6 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 7 Kd = 1.3 nM 8.89 Binding affinity to recombinant human CA7 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 1 Kd = 1.5 nM 8.82 Binding affinity to recombinant human CA1 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 2000.0 nM 5.7 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 9 Kd = 3300.0 nM 5.48 Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 4 Kd = 6900.0 nM 5.16 Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 2 Kd = 7700.0 nM 5.11 Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 1 Kd = 10000.0 nM 5.0 Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 7 Kd = 20000.0 nM 4.7 Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 6 Kd = 50000.0 nM 4.3 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 14 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 3 1
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 12 1
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 13 1

Data from ChEMBL 36 via Core Engine