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

CHEMBL5572092

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)c1ccc(NC(=O)COc2ccc3ccc(=O)oc3c2)c(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5572092
Phase Preclinical
Structure Type MOL
InChI Key IBOUAOLFUAHOIO-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

453.3
MW (Da)
2.22
ALogP
6
HBA
2
HBD
128.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13BrN2O6S
MW 453.27
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.34

Activity Summary

Ki 7 meas. best 7.08
IC50 1 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 7.08 7.08 83.7 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 6.98 6.98 105.6 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 6.97 6.97 106.9 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.94 6.94 114.5 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 6.78 6.78 166.5 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.38 6.38 421.2 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.79 5.79 1620.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.32 5.32 4751.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 5A, mitochondrial Ki = 83.7 nM 7.08 Inhibition of human recombinant CA5A assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 12 Ki = 105.6 nM 6.98 Inhibition of human recombinant CA12 assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 5B, mitochondrial Ki = 106.9 nM 6.97 Inhibition of human recombinant CA5B assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 2 Ki = 114.5 nM 6.94 Inhibition of human recombinant CA2 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 7 Ki = 166.5 nM 6.78 Inhibition of human recombinant CA7 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 4 Ki = 421.2 nM 6.38 Inhibition of human recombinant CA4 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 1 Ki = 1620.0 nM 5.79 Inhibition of human recombinant CA1 assessed as inhibition constant incubated fo... 38436571
Amine oxidase [flavin-containing] B IC50 = 4751.0 nM 5.32 Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect ... 38436571

Literature References

PubMed DOI Target Context # Activities
38436571 10.1021/acs.jmedchem.4c00045 Carbonic anhydrase 1 1
38436571 10.1021/acs.jmedchem.4c00045 Carbonic anhydrase 2 1
38436571 10.1021/acs.jmedchem.4c00045 Carbonic anhydrase 4 1
38436571 10.1021/acs.jmedchem.4c00045 Carbonic anhydrase 5A, mitochondrial 1
38436571 10.1021/acs.jmedchem.4c00045 Carbonic anhydrase 5B, mitochondrial 1
38436571 10.1021/acs.jmedchem.4c00045 Carbonic anhydrase 7 1
38436571 10.1021/acs.jmedchem.4c00045 Carbonic anhydrase 12 1
38436571 10.1021/acs.jmedchem.4c00045 Amine oxidase [flavin-containing] A 1
38436571 10.1021/acs.jmedchem.4c00045 Amine oxidase [flavin-containing] B 1
38436571 10.1021/acs.jmedchem.4c00045 Unchecked 1

Data from ChEMBL 36 via Core Engine