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Compound Detail

CHEMBL5569288

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NS(=O)(=O)c1ccc(COc2ccc3c(=O)ccoc3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5569288
Phase Preclinical
Structure Type MOL
InChI Key MBVWGVDBVATASW-UHFFFAOYSA-N
9
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
2.02
ALogP
5
HBA
1
HBD
99.6
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13NO5S
MW 331.35
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.54

Activity Summary

Ki 7 meas. best 7.71
IC50 2 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 7.71 7.71 19.4 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.56 7.56 27.7 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.52 7.52 29.9 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.08 7.08 83.6 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 7.03 7.03 93.6 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 6.59 6.59 255.7 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.17 6.17 667.8 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.08 6.08 837.2 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.17 5.17 6794.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 5A, mitochondrial Ki = 19.4 nM 7.71 Inhibition of human recombinant CA5A assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 2 Ki = 27.7 nM 7.56 Inhibition of human recombinant CA2 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 7 Ki = 29.9 nM 7.52 Inhibition of human recombinant CA7 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 5B, mitochondrial Ki = 83.6 nM 7.08 Inhibition of human recombinant CA5B assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 4 Ki = 93.6 nM 7.03 Inhibition of human recombinant CA4 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 12 Ki = 255.7 nM 6.59 Inhibition of human recombinant CA12 assessed as inhibition constant incubated f... 38436571
Amine oxidase [flavin-containing] B IC50 = 667.8 nM 6.17 Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect ... 38436571
Carbonic anhydrase 1 Ki = 837.2 nM 6.08 Inhibition of human recombinant CA1 assessed as inhibition constant incubated fo... 38436571
Amine oxidase [flavin-containing] A IC50 = 6794.0 nM 5.17 Inhibition of human MAO-A 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