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Compound Detail

CHEMBL5571218

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NS(=O)(=O)c1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5571218
Phase Preclinical
Structure Type MOL
InChI Key RPXIWRKRGGGCJD-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
1.51
ALogP
6
HBA
2
HBD
119.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15NO6S
MW 361.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.50

Activity Summary

Ki 7 meas. best 7.75
IC50 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 8.1 8.1 7.9 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.75 7.75 17.8 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.34 7.34 46.1 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.34 7.34 45.2 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 7.1 7.1 80.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.05 7.05 90.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.46 6.46 350.8 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.31 5.31 4909.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 7.9 nM 8.1 Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect ... 38436571
Carbonic anhydrase 2 Ki = 17.8 nM 7.75 Inhibition of human recombinant CA2 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 7 Ki = 46.1 nM 7.34 Inhibition of human recombinant CA7 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 12 Ki = 45.2 nM 7.34 Inhibition of human recombinant CA12 assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 5A, mitochondrial Ki = 80.0 nM 7.1 Inhibition of human recombinant CA5A assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 5B, mitochondrial Ki = 90.0 nM 7.05 Inhibition of human recombinant CA5B assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 4 Ki = 350.8 nM 6.46 Inhibition of human recombinant CA4 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 1 Ki = 4909.0 nM 5.31 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 SH-SY5Y 3
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