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Compound Detail

CHEMBL5565484

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NS(=O)(=O)c1ccc(NC(=O)c2coc3ccccc3c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5565484
Phase Preclinical
Structure Type MOL
InChI Key JZNULZCLKROVLP-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
1.69
ALogP
5
HBA
2
HBD
119.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12N2O5S
MW 344.35
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.11

Activity Summary

Ki 7 meas. best 7.53
IC50 1 meas. best 7.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.53 7.53 29.8 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 7.49 7.49 32.6 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.4 7.4 39.8 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 7.33 7.33 46.3 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.15 7.15 70.6 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.12 7.12 76.1 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.99 6.99 103.1 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.64 6.64 227.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 5B, mitochondrial Ki = 29.8 nM 7.53 Inhibition of human recombinant CA5B assessed as inhibition constant incubated f... 38436571
Amine oxidase [flavin-containing] B IC50 = 32.6 nM 7.49 Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect ... 38436571
Carbonic anhydrase 12 Ki = 39.8 nM 7.4 Inhibition of human recombinant CA12 assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 5A, mitochondrial Ki = 46.3 nM 7.33 Inhibition of human recombinant CA5A assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 2 Ki = 70.6 nM 7.15 Inhibition of human recombinant CA2 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 7 Ki = 76.1 nM 7.12 Inhibition of human recombinant CA7 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 4 Ki = 103.1 nM 6.99 Inhibition of human recombinant CA4 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 1 Ki = 227.7 nM 6.64 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 Unchecked 3
38436571 10.1021/acs.jmedchem.4c00045 SH-SY5Y 2
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

Data from ChEMBL 36 via Core Engine