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Compound Detail

CHEMBL5570880

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

Basic Information

ChEMBL ID CHEMBL5570880
Phase Preclinical
Structure Type MOL
InChI Key LKVQTROTCQCDLE-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

365.8
MW (Da)
2.67
ALogP
5
HBA
1
HBD
99.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12ClNO5S
MW 365.79
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.83

Activity Summary

Ki 7 meas. best 7.65
IC50 1 meas. best 7.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 7.95 7.95 11.2 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.65 7.65 22.3 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.38 7.38 41.3 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.08 7.08 84.2 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 7.06 7.06 87.6 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.64 6.64 230.9 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 6.08 6.08 833.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.19 5.19 6438.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 11.2 nM 7.95 Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect ... 38436571
Carbonic anhydrase 2 Ki = 22.3 nM 7.65 Inhibition of human recombinant CA2 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 7 Ki = 41.3 nM 7.38 Inhibition of human recombinant CA7 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 12 Ki = 84.2 nM 7.08 Inhibition of human recombinant CA12 assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 5A, mitochondrial Ki = 87.6 nM 7.06 Inhibition of human recombinant CA5A assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 4 Ki = 230.9 nM 6.64 Inhibition of human recombinant CA4 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 5B, mitochondrial Ki = 833.0 nM 6.08 Inhibition of human recombinant CA5B assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 1 Ki = 6438.0 nM 5.19 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 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
38436571 10.1021/acs.jmedchem.4c00045 Unchecked 1

Data from ChEMBL 36 via Core Engine