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Compound Detail

CHEMBL3263556

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O=C1/C(=C/c2ccc(N3CCCCC3)cc2)Oc2cc(O)cc(O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3263556
Phase Preclinical
Structure Type MOL
InChI Key CLZHYFKPLKCUHD-ZDLGFXPLSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
3.70
ALogP
5
HBA
2
HBD
70.0
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19NO4
MW 337.38
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.06

Activity Summary

IC50 5 meas. best 6.57
Ki 2 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 6.57 6.57 271.0 2
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.41 6.41 393.0 2
Metallo-beta-lactamase type 2
CHEMBL5465386
 Ki 5.32 5.32 4800.0 1
Unchecked
CHEMBL612545
 Ki 5.32 5.32 4800.0 1
Unchecked
CHEMBL612545
 IC50 5.26 5.26 5500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] A IC50 = 271.0 nM 6.57 Inhibition of human recombinant MAO-A using kynuramine as substrate after 30 min... 27079124
Amine oxidase [flavin-containing] A IC50 = 271.0 nM 6.57 Inhibition of MAO-A (unknown origin) 33271454
Amine oxidase [flavin-containing] B IC50 = 393.0 nM 6.41 Inhibition of human recombinant MAO-B using kynuramine as substrate after 30 min... 27079124
Amine oxidase [flavin-containing] B IC50 = 393.0 nM 6.41 Inhibition of MAO-B (unknown origin) 33271454
Unchecked Ki = 4800.0 nM 5.32 Inhibition of NMD1 (unknown origin) using imipenem as substrate by spectrophotom... 35841882
Metallo-beta-lactamase type 2 Ki = 4800.0 nM 5.32 Competitive inhibition of NDM-1 using imipenem as substrate by spectrophotometri... 38109811
Unchecked IC50 = 5500.0 nM 5.26 Inhibition of HCV J4 genotype 1b NS5Bdelta21 polymerase using homopolymeric RNA ... 24835816

Literature References

PubMed DOI Target Context # Activities
27079124 10.1016/j.bmc.2016.04.012 No relevant target 6
35841882 10.1016/j.ejmech.2022.114599 Unchecked 4
24835816 10.1016/j.ejmech.2014.04.005 Unchecked 2
27079124 10.1016/j.bmc.2016.04.012 Amyloid-beta precursor protein 2
33271454 10.1016/j.bmc.2020.115895 Amyloid-beta precursor protein 2
38109811 10.1016/j.bmc.2023.117559 Metallo-beta-lactamase type 2 2
38109811 10.1016/j.bmc.2023.117559 Unchecked 2
38109811 10.1016/j.bmc.2023.117559 Escherichia coli 2
27079124 10.1016/j.bmc.2016.04.012 Amine oxidase [flavin-containing] A 1
27079124 10.1016/j.bmc.2016.04.012 Amine oxidase [flavin-containing] B 1
27079124 10.1016/j.bmc.2016.04.012 Unchecked 1
27079124 10.1016/j.bmc.2016.04.012 ADMET 1
33271454 10.1016/j.bmc.2020.115895 Amine oxidase [flavin-containing] A 1
33271454 10.1016/j.bmc.2020.115895 Amine oxidase [flavin-containing] B 1
38109811 10.1016/j.bmc.2023.117559 Klebsiella pneumoniae 1

Data from ChEMBL 36 via Core Engine