Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4554986

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)c(C(F)(F)F)c2)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4554986
Phase Preclinical
Structure Type MOL
InChI Key STMYECDZQZYEQH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

427.8
MW (Da)
2.52
ALogP
7
HBA
0
HBD
65.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17ClF3N5O2
MW 427.81
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.82

Activity Summary

IC50 1 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.51 6.51 310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 310.0 nM 6.51 Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insec... 30808606

Literature References

PubMed DOI Target Context # Activities
30808606 10.1016/j.bmc.2019.02.004 Amine oxidase [flavin-containing] A 2
30808606 10.1016/j.bmc.2019.02.004 Adenosine receptor A1 1
30808606 10.1016/j.bmc.2019.02.004 Adenosine receptor A2a 1
30808606 10.1016/j.bmc.2019.02.004 Adenosine receptor A2b 1
30808606 10.1016/j.bmc.2019.02.004 Adenosine receptor A3 1
30808606 10.1016/j.bmc.2019.02.004 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine