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Compound Detail

CHEMBL3586771

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CN(Cc1ccccc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3586771
Phase Preclinical
Structure Type MOL
InChI Key RTJRBYKZQSYWCM-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
3
PK Parameters
15
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
4.50
ALogP
5
HBA
1
HBD
62.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25NO4
MW 415.49
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.41

Activity Summary

IC50 9 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 8.0 8.0 10.0 2
Acetylcholinesterase
CHEMBL220
 IC50 6.92 6.92 120.0 2
Cholinesterase
CHEMBL5763
 IC50 5.96 5.96 1100.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.16 5.16 7000.0 1
Cholinesterase
CHEMBL1914
 IC50 5.03 5.03 9310.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.82 4.82 15000.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 43.9 mL.min-1.g-1 Mus musculus
T1/2 0.5283 hr Mus musculus
T1/2 0.5283 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 10.0 nM 8.0 Inhibition of human recombinant MAO-B expressed in supersomes assessed as inhibi... 35195417
Amine oxidase [flavin-containing] B IC50 = 10.0 nM 8.0 Inhibition of human recombinant MAO B expressed in baculovirus infected in BTI i... 38820854
Acetylcholinesterase IC50 = 120.0 nM 6.92 Inhibition of human recombinant AChE by Ellman's spectrophotometric assay 35195417
Acetylcholinesterase IC50 = 120.0 nM 6.92 Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthioc... 38820854
Cholinesterase IC50 = 1100.0 nM 5.96 Inhibition of horse serum BChE by Ellman's spectrophotometric assay 35195417
Cytochrome P450 3A4 IC50 = 7000.0 nM 5.16 Inhibition of human recombinant CYP3A4 expressed in baculosomes by fluorescent h... 35195417
Cholinesterase IC50 = 9310.0 nM 5.03 Inhibition of human BChE by Ellman's method 38820854
Amine oxidase [flavin-containing] A IC50 = 15000.0 nM 4.82 Inhibition of human recombinant MAO-A expressed in supersomes assessed as inhibi... 35195417
Amine oxidase [flavin-containing] A IC50 = 15200.0 nM 4.82 Inhibition of human recombinant MAO A expressed in baculovirus infected in BTI i... 38820854

Literature References

PubMed DOI Target Context # Activities
38820854 10.1016/j.ejmech.2024.116511 ADMET 5
27347731 10.1021/acs.jmedchem.6b00562 No relevant target 3
35195417 10.1021/acs.jmedchem.1c01784 No relevant target 3
35195417 10.1021/acs.jmedchem.1c01784 ADMET 2
35195417 10.1021/acs.jmedchem.1c01784 Amine oxidase [flavin-containing] A 1
35195417 10.1021/acs.jmedchem.1c01784 Amine oxidase [flavin-containing] B 1
35195417 10.1021/acs.jmedchem.1c01784 Acetylcholinesterase 1
35195417 10.1021/acs.jmedchem.1c01784 Cholinesterase 1
35195417 10.1021/acs.jmedchem.1c01784 Cytochrome P450 3A4 1
35195417 10.1021/acs.jmedchem.1c01784 Unchecked 1
38820854 10.1016/j.ejmech.2024.116511 Acetylcholinesterase 1
38820854 10.1016/j.ejmech.2024.116511 Cholinesterase 1
38820854 10.1016/j.ejmech.2024.116511 Amine oxidase [flavin-containing] A 1
38820854 10.1016/j.ejmech.2024.116511 Amine oxidase [flavin-containing] B 1
38820854 10.1016/j.ejmech.2024.116511 No relevant target 1

Data from ChEMBL 36 via Core Engine