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Compound Detail

CHEMBL5568690

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Cc1cc(=O)oc2cc(OCc3ccc(S(N)(=O)=O)cc3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5568690
Phase Preclinical
Structure Type MOL
InChI Key CVCGIAOEUWSTTJ-UHFFFAOYSA-N
9
Targets
9
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 -0.84

Activity Summary

Ki 7 meas. best 7.34
IC50 2 meas. best 7.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 7.95 7.95 11.2 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 7.34 7.34 45.2 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.28 7.28 52.3 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.17 7.17 67.2 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.12 7.12 75.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 6.49 6.49 321.2 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.4 6.4 394.1 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.96 5.96 1084.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.24 5.24 5775.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 11.2 nM 7.95 Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect ... 38436571
Carbonic anhydrase 5A, mitochondrial Ki = 45.2 nM 7.34 Inhibition of human recombinant CA5A assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 5B, mitochondrial Ki = 52.3 nM 7.28 Inhibition of human recombinant CA5B assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 7 Ki = 67.2 nM 7.17 Inhibition of human recombinant CA7 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 2 Ki = 75.0 nM 7.12 Inhibition of human recombinant CA2 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 12 Ki = 321.2 nM 6.49 Inhibition of human recombinant CA12 assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 4 Ki = 394.1 nM 6.4 Inhibition of human recombinant CA4 assessed as inhibition constant incubated fo... 38436571
Amine oxidase [flavin-containing] A IC50 = 1084.0 nM 5.96 Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect ... 38436571
Carbonic anhydrase 1 Ki = 5775.0 nM 5.24 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 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