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Compound Detail

CHEMBL5571767

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NS(=O)(=O)c1ccc(COc2ccc3c(CN4CCNCC4)cc(=O)oc3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5571767
Phase Preclinical
Structure Type MOL
InChI Key NAZOKEQAANOOBB-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
1.42
ALogP
7
HBA
2
HBD
114.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N3O5S
MW 429.50
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.04

Activity Summary

Ki 7 meas. best 10.0
IC50 1 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 10.0 10.0 0.1 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.06 8.06 8.7 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 8.0 8.0 10.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.37 7.37 42.6 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.76 6.76 172.2 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 6.53 6.53 294.4 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.41 5.41 3876.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.08 5.08 8288.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 0.1 nM 10.0 Inhibition of human recombinant CA2 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 12 Ki = 8.7 nM 8.06 Inhibition of human recombinant CA12 assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 7 Ki = 10.0 nM 8.0 Inhibition of human recombinant CA7 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 5B, mitochondrial Ki = 42.6 nM 7.37 Inhibition of human recombinant CA5B assessed as inhibition constant incubated f... 38436571
Carbonic anhydrase 4 Ki = 172.2 nM 6.76 Inhibition of human recombinant CA4 assessed as inhibition constant incubated fo... 38436571
Carbonic anhydrase 5A, mitochondrial Ki = 294.4 nM 6.53 Inhibition of human recombinant CA5A assessed as inhibition constant incubated f... 38436571
Amine oxidase [flavin-containing] B IC50 = 3876.0 nM 5.41 Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect ... 38436571
Carbonic anhydrase 1 Ki = 8288.0 nM 5.08 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