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Compound Detail

CHEMBL5572513

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COc1ccc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3F)c(=O)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5572513
Phase Preclinical
Structure Type MOL
InChI Key MZFAQSYLCWEJNB-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
1.84
ALogP
6
HBA
2
HBD
128.7
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13FN2O6S
MW 392.36
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.56

Activity Summary

Ki 7 meas. best 8.03
IC50 1 meas. best 7.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.03 8.03 9.3 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 7.95 7.95 11.2 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.84 7.84 14.3 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 7.83 7.83 14.9 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.34 7.34 46.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.94 6.94 115.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.58 6.58 262.5 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.94 5.94 1150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 9.3 nM 8.03 Inhibition of human recombinant CA12 assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 5A, mitochondrial Ki = 11.2 nM 7.95 Inhibition of human recombinant CA5A assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 5B, mitochondrial Ki = 14.3 nM 7.84 Inhibition of human recombinant CA5B assessed as inhibition constant incubated f... 38436571
Amine oxidase [flavin-containing] B IC50 = 14.9 nM 7.83 Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect ... 38436571
Carbonic anhydrase 7 Ki = 46.0 nM 7.34 Inhibition of human recombinant CA7 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 4 Ki = 115.0 nM 6.94 Inhibition of human recombinant CA4 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 2 Ki = 262.5 nM 6.58 Inhibition of human recombinant CA2 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 1 Ki = 1150.0 nM 5.94 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