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Compound Detail

CHEMBL4279206

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COc1cc(C2=NN(S(=O)(=O)c3ccc(C)cc3)C(c3ccc(Cl)cc3)C2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4279206
Phase Preclinical
Structure Type MOL
InChI Key MSDYDIURUKFAKP-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

456.9
MW (Da)
4.90
ALogP
5
HBA
1
HBD
79.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21ClN2O4S
MW 456.95
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.98

Activity Summary

Ki 2 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL1951
 Ki 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] A Ki = 40000.0 nM 4.4 Inhibition of recombinant human MAO-A assessed as reduction in H2O2 production p... 30109004

Literature References

PubMed DOI Target Context # Activities
30109004 10.1039/C8MD00196K Amine oxidase [flavin-containing] A 3
30109004 10.1039/C8MD00196K HepG2 3
30109004 10.1039/C8MD00196K Unchecked 1
30109004 10.1039/C8MD00196K Amine oxidase [flavin-containing] B 1
30109004 10.1039/C8MD00196K No relevant target 1

Data from ChEMBL 36 via Core Engine