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Compound Detail

CHEMBL5565316

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

Basic Information

ChEMBL ID CHEMBL5565316
Phase Preclinical
Structure Type MOL
InChI Key KDMKQNJDFWYSKD-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
2.33
ALogP
5
HBA
1
HBD
99.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15NO5S
MW 345.38
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.52

Activity Summary

Ki 7 meas. best 8.06
IC50 1 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 8.15 8.15 7.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 8.06 8.06 8.8 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 8.02 8.02 9.6 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.5 7.5 31.5 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.39 7.39 41.1 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.93 6.93 117.9 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 6.71 6.71 196.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.26 6.26 553.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 7.0 nM 8.15 Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect ... 38436571
Carbonic anhydrase 5B, mitochondrial Ki = 8.8 nM 8.06 Inhibition of human recombinant CA5B assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 5A, mitochondrial Ki = 9.6 nM 8.02 Inhibition of human recombinant CA5A assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 7 Ki = 31.5 nM 7.5 Inhibition of human recombinant CA7 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 2 Ki = 41.1 nM 7.39 Inhibition of human recombinant CA2 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 4 Ki = 117.9 nM 6.93 Inhibition of human recombinant CA4 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 12 Ki = 196.0 nM 6.71 Inhibition of human recombinant CA12 assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 1 Ki = 553.1 nM 6.26 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 Unchecked 2
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

Data from ChEMBL 36 via Core Engine