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Compound Detail

CHEMBL1770208

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CN1CCN(CCCOc2ccc3c4c(nccc24)-c2ccccc2C3=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1770208
Phase Preclinical
Structure Type MOL
InChI Key LOIVFJYITDDQIW-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

387.5
MW (Da)
3.46
ALogP
5
HBA
0
HBD
45.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N3O2
MW 387.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.35

Activity Summary

IC50 9 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 IC50 6.39 6.39 405.0 1
Cholinesterase
CHEMBL5763
 IC50 5.26 5.26 5498.0 1
MCF7
CHEMBL387
 IC50 5.13 5.13 7460.0 1
HepG2
CHEMBL395
 IC50 5.01 5.01 9670.0 1
A549
CHEMBL392
 IC50 5.0 5.0 10030.0 1
MDA-MB-231
CHEMBL400
 IC50 4.98 4.98 10490.0 1
NCI/ADR-RES
CHEMBL613829
 IC50 4.94 4.84 11400.0 2
L02
CHEMBL4296457
 IC50 4.59 4.59 25930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 405.0 nM 6.39 Inhibition of electric eel AChE by Ellman's method 21367493
Cholinesterase IC50 = 5498.0 nM 5.26 Inhibition of equine serum BChE by Ellman's method 21367493
MCF7 IC50 = 7460.0 nM 5.13 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 35339100
HepG2 IC50 = 9670.0 nM 5.01 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 35339100
A549 IC50 = 10030.0 nM 5.0 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 35339100
MDA-MB-231 IC50 = 10490.0 nM 4.98 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as... 35339100
NCI/ADR-RES IC50 = 11400.0 nM 4.94 Reversal of multidrug resistant activity in human MCF7/ADR cells after 48 hrs by... 35339100
NCI/ADR-RES IC50 = 18340.0 nM 4.74 Antiproliferative activity against human MCF7/ADR cells after 48 hrs by MTT assa... 35339100
L02 IC50 = 25930.0 nM 4.59 Antiproliferative activity against human L02 cells after 48 hrs by MTT assay 35339100

Literature References

PubMed DOI Target Context # Activities
21367493 10.1016/j.ejmech.2011.02.005 Unchecked 2
35339100 10.1016/j.ejmech.2022.114300 MCF7 2
35339100 10.1016/j.ejmech.2022.114300 NCI/ADR-RES 2
21367493 10.1016/j.ejmech.2011.02.005 Acetylcholinesterase 1
21367493 10.1016/j.ejmech.2011.02.005 Cholinesterase 1
21367493 10.1016/j.ejmech.2011.02.005 SH-SY5Y 1
35339100 10.1016/j.ejmech.2022.114300 A549 1
35339100 10.1016/j.ejmech.2022.114300 HepG2 1
35339100 10.1016/j.ejmech.2022.114300 MDA-MB-231 1
35339100 10.1016/j.ejmech.2022.114300 L02 1
35339100 10.1016/j.ejmech.2022.114300 Unchecked 1

Data from ChEMBL 36 via Core Engine