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Compound Detail

CHEMBL1782814

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C/C(=N\NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1782814
Phase Preclinical
Structure Type MOL
InChI Key NHLNXFYJDTYWFF-VXLYETTFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

391.8
MW (Da)
2.40
ALogP
5
HBA
3
HBD
107.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14ClN3O4S
MW 391.84
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.32

Activity Summary

IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 4.96 4.96 10900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 10900.0 nM 4.96 Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate prei... 29126721

Literature References

PubMed DOI Target Context # Activities
21470723 10.1016/j.ejmech.2011.03.020 Staphylococcus aureus 2
21470723 10.1016/j.ejmech.2011.03.020 Bacillus thuringiensis 2
21470723 10.1016/j.ejmech.2011.03.020 Bacillus subtilis 2
21470723 10.1016/j.ejmech.2011.03.020 Bacillus cereus 2
21470723 10.1016/j.ejmech.2011.03.020 Escherichia coli 2
21470723 10.1016/j.ejmech.2011.03.020 Pseudomonas aeruginosa 2
21470723 10.1016/j.ejmech.2011.03.020 Aspergillus niger 2
21470723 10.1016/j.ejmech.2011.03.020 Aspergillus flavus 2
21470723 10.1016/j.ejmech.2011.03.020 Aspergillus fumigatus 2
21470723 10.1016/j.ejmech.2011.03.020 Trichoderma viride 2
21470723 10.1016/j.ejmech.2011.03.020 Molecular identity unknown 2
21470723 10.1016/j.ejmech.2011.03.020 Curvularia australiensis 2
29126721 10.1016/j.ejmech.2017.10.036 Amine oxidase [flavin-containing] A 1
29126721 10.1016/j.ejmech.2017.10.036 Unchecked 1
29126721 10.1016/j.ejmech.2017.10.036 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine