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Compound Detail

CHEMBL5571128

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NS(=O)(=O)c1ccc(COc2ccc3c(N4CCNCC4)cc(=O)oc3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5571128
Phase Preclinical
Structure Type MOL
InChI Key MLQCCTAVKREBAX-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
1.43
ALogP
7
HBA
2
HBD
114.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N3O5S
MW 415.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.79

Activity Summary

Ki 7 meas. best 8.62
IC50 1 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 8.62 8.62 2.4 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.63 7.63 23.5 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.08 7.08 83.8 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.05 7.05 88.2 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 7.02 7.02 96.3 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 6.72 6.72 190.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.1 5.1 7868.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.03 5.03 9419.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 2.4 nM 8.62 Inhibition of human recombinant CA2 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 7 Ki = 23.5 nM 7.63 Inhibition of human recombinant CA7 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 5B, mitochondrial Ki = 83.8 nM 7.08 Inhibition of human recombinant CA5B assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 12 Ki = 88.2 nM 7.05 Inhibition of human recombinant CA12 assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 4 Ki = 96.3 nM 7.02 Inhibition of human recombinant CA4 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 5A, mitochondrial Ki = 190.0 nM 6.72 Inhibition of human recombinant CA5A assessed as inhibition constant incubated f... 38436571
Amine oxidase [flavin-containing] B IC50 = 7868.0 nM 5.1 Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect ... 38436571
Carbonic anhydrase 1 Ki = 9419.0 nM 5.03 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
38436571 10.1021/acs.jmedchem.4c00045 Unchecked 1

Data from ChEMBL 36 via Core Engine