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Compound Detail

CHEMBL5575945

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NS(=O)(=O)c1ccc(COc2ccc3c(c2)oc(=O)c2ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5575945
Phase Preclinical
Structure Type MOL
InChI Key ZGFVQELBBCKLHC-UHFFFAOYSA-N
9
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
3.17
ALogP
5
HBA
1
HBD
99.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15NO5S
MW 381.41
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.67

Activity Summary

Ki 7 meas. best 6.81
IC50 2 meas. best 7.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 7.13 7.13 73.4 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.81 6.81 155.4 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 6.69 6.69 205.6 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 6.67 6.67 211.8 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 6.64 6.64 229.9 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 6.6 6.6 252.1 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.16 6.16 688.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 6.04 6.04 921.5 1
Carbonic anhydrase 1
CHEMBL261
 Ki 4.05 4.05 88076.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 73.4 nM 7.13 Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect ... 38436571
Carbonic anhydrase 2 Ki = 155.4 nM 6.81 Inhibition of human recombinant CA2 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 5A, mitochondrial Ki = 205.6 nM 6.69 Inhibition of human recombinant CA5A assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 7 Ki = 211.8 nM 6.67 Inhibition of human recombinant CA7 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 5B, mitochondrial Ki = 229.9 nM 6.64 Inhibition of human recombinant CA5B assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 12 Ki = 252.1 nM 6.6 Inhibition of human recombinant CA12 assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 4 Ki = 688.0 nM 6.16 Inhibition of human recombinant CA4 assessed as inhibition constant incubated fo... 38436571
Amine oxidase [flavin-containing] A IC50 = 921.5 nM 6.04 Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect ... 38436571
Carbonic anhydrase 1 Ki = 88076.0 nM 4.05 Inhibition of human recombinant CA1 assessed as inhibition constant incubated fo... 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