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Compound Detail

CHEMBL5583585

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Cc1c(Cl)c(=O)oc2cc(OCc3ccc(S(N)(=O)=O)cc3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5583585
Phase Preclinical
Structure Type MOL
InChI Key SLRCWYQROAXBEJ-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

379.8
MW (Da)
2.98
ALogP
5
HBA
1
HBD
99.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14ClNO5S
MW 379.82
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.79

Activity Summary

Ki 7 meas. best 8.25
IC50 1 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Ki 8.25 8.25 5.6 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 8.17 8.17 6.7 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 8.07 8.07 8.5 1
Carbonic anhydrase 2
CHEMBL205
 Ki 8.01 8.01 9.7 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.39 7.39 40.7 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 7.21 7.21 61.2 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.18 7.18 66.1 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.09 5.09 8163.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Ki = 5.6 nM 8.25 Inhibition of human recombinant CA7 assessed as inhibition constant incubated fo... 38436571
Amine oxidase [flavin-containing] B IC50 = 6.7 nM 8.17 Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect ... 38436571
Carbonic anhydrase 5A, mitochondrial Ki = 8.5 nM 8.07 Inhibition of human recombinant CA5A assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 2 Ki = 9.7 nM 8.01 Inhibition of human recombinant CA2 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 12 Ki = 40.7 nM 7.39 Inhibition of human recombinant CA12 assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 4 Ki = 61.2 nM 7.21 Inhibition of human recombinant CA4 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 5B, mitochondrial Ki = 66.1 nM 7.18 Inhibition of human recombinant CA5B assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 1 Ki = 8163.0 nM 5.09 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