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Compound Detail

CHEMBL5571185

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

Basic Information

ChEMBL ID CHEMBL5571185
Phase Preclinical
Structure Type MOL
InChI Key PTZAUMRAQORXBV-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
2.20
ALogP
7
HBA
1
HBD
125.9
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17NO7S
MW 403.41
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.84

Activity Summary

Ki 7 meas. best 8.01
IC50 1 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Ki 8.01 8.01 9.7 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.78 7.78 16.5 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.68 7.68 20.8 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 7.4 7.4 39.5 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.08 7.08 83.5 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 7.05 7.05 89.9 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.68 6.68 209.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.12 6.12 765.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Ki = 9.7 nM 8.01 Inhibition of human recombinant CA7 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 12 Ki = 16.5 nM 7.78 Inhibition of human recombinant CA12 assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 2 Ki = 20.8 nM 7.68 Inhibition of human recombinant CA2 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 4 Ki = 39.5 nM 7.4 Inhibition of human recombinant CA4 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 5B, mitochondrial Ki = 83.5 nM 7.08 Inhibition of human recombinant CA5B assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 5A, mitochondrial Ki = 89.9 nM 7.05 Inhibition of human recombinant CA5A assessed as inhibition constant incubated f... 38436571
Amine oxidase [flavin-containing] B IC50 = 209.0 nM 6.68 Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect ... 38436571
Carbonic anhydrase 1 Ki = 765.7 nM 6.12 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