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

CHEMBL4517728

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(NCC(CC(=O)O)c2n[nH]c(=S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4517728
Phase Preclinical
Structure Type MOL
InChI Key CVAPWQUGPIGKOD-UHFFFAOYSA-N
9
Targets
18
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

496.0
MW (Da)
3.52
ALogP
7
HBA
4
HBD
143.1
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22ClN5O4S2
MW 496.01
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.16

Activity Summary

Kd 18 meas. best 10.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Kd 10.35 8.175 0.0 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.85 7.425 0.1 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.82 7.71 0.1 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.7 7.775 0.2 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.35 7.175 0.5 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.33 7.22 0.5 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.1 7.05 0.8 2
Carbonic anhydrase 2
CHEMBL205
 Kd 8.92 6.845 1.2 2
Carbonic anhydrase 1
CHEMBL261
 Kd 8.23 6.315 5.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Kd = 0.045 nM 10.35 Binding affinity to recombinant human CA9 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 6 Kd = 0.14 nM 9.85 Binding affinity to recombinant human CA6 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 12 Kd = 0.15 nM 9.82 Binding affinity to recombinant human CA12 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 13 Kd = 0.2 nM 9.7 Binding affinity to recombinant human CA13 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 4 Kd = 0.45 nM 9.35 Binding affinity to recombinant human CA4 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 7 Kd = 0.47 nM 9.33 Binding affinity to recombinant human CA7 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 0.79 nM 9.1 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 2 Kd = 1.2 nM 8.92 Binding affinity to recombinant human CA2 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 1 Kd = 5.9 nM 8.23 Binding affinity to recombinant human CA1 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 9 Kd = 1000.0 nM 6.0 Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 13 Kd = 1400.0 nM 5.85 Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 12 Kd = 2500.0 nM 5.6 Binding affinity to recombinant human CA12 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 7 Kd = 7700.0 nM 5.11 Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 4 Kd = 10000.0 nM 5.0 Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 10000.0 nM 5.0 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 6 Kd = 10000.0 nM 5.0 Binding affinity to recombinant human CA6 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 2 Kd = 17000.0 nM 4.77 Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 1 Kd = 40000.0 nM 4.4 Binding affinity to recombinant human CA1 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 3 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 2 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

Data from ChEMBL 36 via Core Engine