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Compound Detail

CHEMBL5573087

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NS(=O)(=O)c1ccc(NC(=O)c2coc3ccccc3c2=O)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5573087
Phase Preclinical
Structure Type MOL
InChI Key XZJTXLBTECDTKJ-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

362.3
MW (Da)
1.83
ALogP
5
HBA
2
HBD
119.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11FN2O5S
MW 362.34
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.49

Activity Summary

Ki 7 meas. best 8.19
IC50 1 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.19 8.19 6.4 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.5 7.5 31.6 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.3 7.3 49.6 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 7.27 7.27 54.2 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 7.2 7.2 63.4 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.16 7.16 68.9 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 7.12 7.12 75.3 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.24 6.24 572.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 6.4 nM 8.19 Inhibition of human recombinant CA12 assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 2 Ki = 31.6 nM 7.5 Inhibition of human recombinant CA2 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 7 Ki = 49.6 nM 7.3 Inhibition of human recombinant CA7 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 4 Ki = 54.2 nM 7.27 Inhibition of human recombinant CA4 assessed as inhibition constant incubated fo... 38436571
Amine oxidase [flavin-containing] B IC50 = 63.4 nM 7.2 Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect ... 38436571
Carbonic anhydrase 5B, mitochondrial Ki = 68.9 nM 7.16 Inhibition of human recombinant CA5B assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 5A, mitochondrial Ki = 75.3 nM 7.12 Inhibition of human recombinant CA5A assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 1 Ki = 572.5 nM 6.24 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