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Compound Detail

CHEMBL5564061

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COc1ccc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)c(=O)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5564061
Phase Preclinical
Structure Type MOL
InChI Key DTKUCLQUYAXXHE-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

408.8
MW (Da)
2.35
ALogP
6
HBA
2
HBD
128.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13ClN2O6S
MW 408.82
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.49

Activity Summary

Ki 7 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 7.82 7.82 15.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.35 7.35 44.3 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 7.22 7.22 60.7 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.15 7.15 70.5 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.07 7.07 84.9 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.5 6.5 313.7 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.41 5.41 3904.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 15.0 nM 7.82 Inhibition of human recombinant CA2 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 12 Ki = 44.3 nM 7.35 Inhibition of human recombinant CA12 assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 5A, mitochondrial Ki = 60.7 nM 7.22 Inhibition of human recombinant CA5A assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 5B, mitochondrial Ki = 70.5 nM 7.15 Inhibition of human recombinant CA5B assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 7 Ki = 84.9 nM 7.07 Inhibition of human recombinant CA7 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 4 Ki = 313.7 nM 6.5 Inhibition of human recombinant CA4 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 1 Ki = 3904.0 nM 5.41 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

Data from ChEMBL 36 via Core Engine