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Compound Detail

CHEMBL4530960

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

Basic Information

ChEMBL ID CHEMBL4530960
Phase Preclinical
Structure Type MOL
InChI Key OYUDOWGNEYPOED-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
3.10
ALogP
7
HBA
0
HBD
95.0
PSA (Ų)
0.30
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 C20H26N2O6
MW 390.44
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.87

Activity Summary

IC50 2 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.6 6.6 250.0 1
Acetylcholinesterase
CHEMBL220
 IC50 6.07 6.07 860.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 23.0 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 = 250.0 nM 6.6 Inhibition of recombinant human MAO-B expressed in baculovirus infected insect c... 30366255
Acetylcholinesterase IC50 = 860.0 nM 6.07 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 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
30366255 10.1016/j.ejmech.2018.10.016 Cholinesterase 1

Data from ChEMBL 36 via Core Engine