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Compound Detail

CHEMBL4459482

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Cc1c(C)c2ccc(OCC3CCN(Cc4cccc(CO[N+](=O)[O-])c4)CC3)cc2oc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4459482
Phase Preclinical
Structure Type MOL
InChI Key NBANFZDFABUAHK-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
4.41
ALogP
7
HBA
0
HBD
95.0
PSA (Ų)
0.28
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N2O6
MW 452.51
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.87

Activity Summary

IC50 3 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 7.29 7.29 51.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 6.64 6.64 230.0 1
Acetylcholinesterase
CHEMBL220
 IC50 5.89 5.89 1300.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 36.8 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 51.0 nM 7.29 Inhibition of recombinant human MAO-B expressed in baculovirus infected insect c... 30366255
Amine oxidase [flavin-containing] A IC50 = 230.0 nM 6.64 Inhibition of recombinant human MAO-A expressed in baculovirus infected insect c... 30366255
Acetylcholinesterase IC50 = 1300.0 nM 5.89 Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... 30366255

Literature References

PubMed DOI Target Context # Activities
30366255 10.1016/j.ejmech.2018.10.016 ADMET 7
30366255 10.1016/j.ejmech.2018.10.016 No relevant target 4
30366255 10.1016/j.ejmech.2018.10.016 Cholinesterase 2
30366255 10.1016/j.ejmech.2018.10.016 SH-SY5Y 2
30366255 10.1016/j.ejmech.2018.10.016 Amine oxidase [flavin-containing] A 1
30366255 10.1016/j.ejmech.2018.10.016 Amine oxidase [flavin-containing] B 1
30366255 10.1016/j.ejmech.2018.10.016 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine