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Compound Detail

CHEMBL5575430

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

Basic Information

ChEMBL ID CHEMBL5575430
Phase Preclinical
Structure Type MOL
InChI Key COOYNHCRBYHLOD-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
1.12
ALogP
6
HBA
2
HBD
142.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N2O6S
MW 374.37
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.85

Activity Summary

Ki 7 meas. best 7.95
IC50 1 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.95 7.95 11.2 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.65 7.65 22.6 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.39 7.39 40.3 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.24 7.24 57.5 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 7.02 7.02 95.2 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.87 6.87 133.9 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.2 6.2 632.4 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.04 6.04 912.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 5B, mitochondrial Ki = 11.2 nM 7.95 Inhibition of human recombinant CA5B assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 2 Ki = 22.6 nM 7.65 Inhibition of human recombinant CA2 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 12 Ki = 40.3 nM 7.39 Inhibition of human recombinant CA12 assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 7 Ki = 57.5 nM 7.24 Inhibition of human recombinant CA7 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 5A, mitochondrial Ki = 95.2 nM 7.02 Inhibition of human recombinant CA5A assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 4 Ki = 133.9 nM 6.87 Inhibition of human recombinant CA4 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 1 Ki = 632.4 nM 6.2 Inhibition of human recombinant CA1 assessed as inhibition constant incubated fo... 38436571
Amine oxidase [flavin-containing] B IC50 = 912.4 nM 6.04 Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect ... 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