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Compound Detail

CHEMBL5567576

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C/C(=N/O)c1cc2ccc(OCc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5567576
Phase Preclinical
Structure Type MOL
InChI Key DRTMYTUADOXNIZ-JAIQZWGSSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
2.22
ALogP
7
HBA
2
HBD
132.2
PSA (Ų)
0.30
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N2O6S
MW 388.40
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.78

Activity Summary

Ki 7 meas. best 7.67
IC50 1 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.67 7.67 21.6 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.48 7.48 33.0 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.31 7.31 49.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.12 7.12 76.7 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 7.09 7.09 81.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 6.99 6.99 102.8 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.4 6.4 397.3 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.07 6.07 855.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 5B, mitochondrial Ki = 21.6 nM 7.67 Inhibition of human recombinant CA5B assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 2 Ki = 33.0 nM 7.48 Inhibition of human recombinant CA2 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 7 Ki = 49.0 nM 7.31 Inhibition of human recombinant CA7 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 12 Ki = 76.7 nM 7.12 Inhibition of human recombinant CA12 assessed as inhibition constant incubated f... 38436571
Amine oxidase [flavin-containing] B IC50 = 81.0 nM 7.09 Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect ... 38436571
Carbonic anhydrase 5A, mitochondrial Ki = 102.8 nM 6.99 Inhibition of human recombinant CA5A assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 4 Ki = 397.3 nM 6.4 Inhibition of human recombinant CA4 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 1 Ki = 855.3 nM 6.07 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