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Compound Detail

CHEMBL5570372

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NS(=O)(=O)c1ccc(NC(=O)COc2ccc3ccc(=O)oc3c2)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5570372
Phase Preclinical
Structure Type MOL
InChI Key YGNRYCNTKYZEBJ-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

408.8
MW (Da)
2.11
ALogP
6
HBA
2
HBD
128.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13ClN2O6S
MW 408.82
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.46

Activity Summary

Ki 7 meas. best 7.28
IC50 1 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 7.28 7.28 52.2 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 7.24 7.24 57.7 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.16 7.16 69.9 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.04 7.04 90.5 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 6.95 6.95 111.6 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.69 6.69 202.5 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.76 5.76 1744.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.62 5.62 2384.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 52.2 nM 7.28 Inhibition of human recombinant CA2 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 5A, mitochondrial Ki = 57.7 nM 7.24 Inhibition of human recombinant CA5A assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 12 Ki = 69.9 nM 7.16 Inhibition of human recombinant CA12 assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 5B, mitochondrial Ki = 90.5 nM 7.04 Inhibition of human recombinant CA5B assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 7 Ki = 111.6 nM 6.95 Inhibition of human recombinant CA7 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 4 Ki = 202.5 nM 6.69 Inhibition of human recombinant CA4 assessed as inhibition constant incubated fo... 38436571
Amine oxidase [flavin-containing] B IC50 = 1744.0 nM 5.76 Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect ... 38436571
Carbonic anhydrase 1 Ki = 2384.0 nM 5.62 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