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Compound Detail

CHEMBL5563085

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N#Cc1cc2ccc(OCc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5563085
Phase Preclinical
Structure Type MOL
InChI Key PETOIJBKQCECMT-UHFFFAOYSA-N
9
Targets
9
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
1.89
ALogP
6
HBA
1
HBD
123.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12N2O5S
MW 356.36
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.97

Activity Summary

Ki 7 meas. best 10.0
IC50 2 meas. best 7.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 10.0 10.0 0.1 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 8.14 8.14 7.3 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 8.08 8.08 8.4 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 7.45 7.45 35.6 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.08 7.08 82.3 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 7.04 7.04 92.3 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 6.55 6.55 282.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.19 6.19 645.8 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.05 5.05 8981.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 0.1 nM 10.0 Inhibition of human recombinant CA2 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 5A, mitochondrial Ki = 7.3 nM 8.14 Inhibition of human recombinant CA5A assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 5B, mitochondrial Ki = 8.4 nM 8.08 Inhibition of human recombinant CA5B assessed as inhibition constant incubated f... 38436571
Amine oxidase [flavin-containing] B IC50 = 35.6 nM 7.45 Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect ... 38436571
Carbonic anhydrase 12 Ki = 82.3 nM 7.08 Inhibition of human recombinant CA12 assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 4 Ki = 92.3 nM 7.04 Inhibition of human recombinant CA4 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 7 Ki = 282.0 nM 6.55 Inhibition of human recombinant CA7 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 1 Ki = 645.8 nM 6.19 Inhibition of human recombinant CA1 assessed as inhibition constant incubated fo... 38436571
Amine oxidase [flavin-containing] A IC50 = 8981.0 nM 5.05 Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect ... 38436571

Literature References

PubMed DOI Target Context # Activities
38436571 10.1021/acs.jmedchem.4c00045 SH-SY5Y 2
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