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

CHEMBL4513913

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
NS(=O)(=O)c1cc(C(=O)NCCO)c(S(=O)(=O)Cc2ccccc2)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4513913
Phase Preclinical
Structure Type MOL
InChI Key PYLVVDNHUGVMGF-UHFFFAOYSA-N
12
Targets
24
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

477.4
MW (Da)
0.79
ALogP
6
HBA
3
HBD
143.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17BrN2O6S2
MW 477.36
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.29

Activity Summary

Kd 24 meas. best 9.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.59 8.67 0.3 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.47 8.595 0.3 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 8.92 8.06 1.2 2
Carbonic anhydrase 2
CHEMBL205
 Kd 8.82 7.985 1.5 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 8.48 7.665 3.3 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.27 7.405 5.4 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.21 7.53 6.1 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 7.85 6.905 14.0 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 7.51 6.33 31.0 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 7.39 6.64 41.0 2
Carbonic anhydrase 3
CHEMBL2885
 Kd 6.36 5.385 440.0 2
Carbonic anhydrase 1
CHEMBL261
 Kd 6.26 5.575 550.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Kd = 0.26 nM 9.59 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 7 Kd = 0.34 nM 9.47 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 14 Kd = 1.2 nM 8.92 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 1.5 nM 8.82 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 3.3 nM 8.48 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 12 Kd = 5.4 nM 8.27 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 13 Kd = 6.1 nM 8.21 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 4 Kd = 14.0 nM 7.85 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053
Carbonic anhydrase 9 Kd = 18.0 nM 7.75 Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalia... 31740053
Carbonic anhydrase 7 Kd = 19.0 nM 7.72 Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escheric... 31740053
Carbonic anhydrase 6 Kd = 31.0 nM 7.51 Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escheric... 31740053
Carbonic anhydrase 5A, mitochondrial Kd = 41.0 nM 7.39 Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escheri... 31740053
Carbonic anhydrase 14 Kd = 63.0 nM 7.2 Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escheri... 31740053
Carbonic anhydrase 2 Kd = 71.0 nM 7.15 Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escheric... 31740053
Carbonic anhydrase 5B, mitochondrial Kd = 140.0 nM 6.85 Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escheri... 31740053
Carbonic anhydrase 13 Kd = 140.0 nM 6.85 Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escheri... 31740053
Carbonic anhydrase 12 Kd = 290.0 nM 6.54 Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escheri... 31740053
Carbonic anhydrase 3 Kd = 440.0 nM 6.36 Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escheric... 31740053
Carbonic anhydrase 1 Kd = 550.0 nM 6.26 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 31740053
Carbonic anhydrase 4 Kd = 1100.0 nM 5.96 Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escheric... 31740053

Literature References

PubMed DOI Target Context # Activities
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 1 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 2 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 3 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 4 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 5A, mitochondrial 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 5B, mitochondrial 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 6 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 7 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 9 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 12 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 13 2
31740053 10.1016/j.ejmech.2019.111825 Carbonic anhydrase 14 2
31740053 10.1016/j.ejmech.2019.111825 No relevant target 1

Data from ChEMBL 36 via Core Engine