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Compound Detail

CHEMBL179617

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O=C1c2ccccc2C(=O)c2cnccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL179617
Phase Preclinical
Structure Type MOL
InChI Key ZLLVUAAESHIVAZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

209.2
MW (Da)
1.86
ALogP
3
HBA
0
HBD
47.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H7NO2
MW 209.20
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness 0.03

Activity Summary

IC50 2 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.37 5.37 4280.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.7 4.7 20200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 4280.0 nM 5.37 Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI inse... 34915314
Amine oxidase [flavin-containing] A IC50 = 20200.0 nM 4.7 Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI inse... 34915314

Literature References

PubMed DOI Target Context # Activities
35412828 10.1021/acs.jnatprod.1c01163 Helicobacter pylori 7
2558164 10.1021/np50065a012 Unchecked 4
2558164 10.1021/np50065a012 Raji 4
15686916 10.1016/j.bmcl.2004.12.059 Saccharomyces cerevisiae 1
34915314 10.1016/j.bmc.2021.116558 Unchecked 1
34915314 10.1016/j.bmc.2021.116558 Amine oxidase [flavin-containing] B 1
34915314 10.1016/j.bmc.2021.116558 Amine oxidase [flavin-containing] A 1
15686916 10.1016/j.bmcl.2004.12.059 Rhodotorula mucilaginosa 1
15686916 10.1016/j.bmcl.2004.12.059 Cyberlindnera jadinii 1
15686916 10.1016/j.bmcl.2004.12.059 Schizosaccharomyces pombe 1
15686916 10.1016/j.bmcl.2004.12.059 Staphylococcus aureus 1
15686916 10.1016/j.bmcl.2004.12.059 Pseudomonas aeruginosa 1
15686916 10.1016/j.bmcl.2004.12.059 Proteus vulgaris 1
15686916 10.1016/j.bmcl.2004.12.059 Escherichia coli 1
15686916 10.1016/j.bmcl.2004.12.059 Bacillus subtilis 1
15686916 10.1016/j.bmcl.2004.12.059 Mucor mucedo 1
15686916 10.1016/j.bmcl.2004.12.059 Rhizopus microsporus var. chinensis 1
15686916 10.1016/j.bmcl.2004.12.059 NON-PROTEIN TARGET 1
15686916 10.1016/j.bmcl.2004.12.059 Aspergillus niger 1

Data from ChEMBL 36 via Core Engine