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Compound Detail

CHEMBL1770207

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CN1CCN(CCOc2ccc3c4c(nccc24)-c2ccccc2C3=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1770207
Phase Preclinical
Structure Type MOL
InChI Key NWDIJOHBBCBVAQ-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

373.5
MW (Da)
3.07
ALogP
5
HBA
0
HBD
45.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N3O2
MW 373.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.32

Activity Summary

IC50 9 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 IC50 6.37 6.37 432.0 1
Cholinesterase
CHEMBL5763
 IC50 5.56 5.56 2748.0 1
NCI/ADR-RES
CHEMBL613829
 IC50 5.54 5.21 2900.0 2
MCF7
CHEMBL387
 IC50 5.22 5.22 6010.0 1
A549
CHEMBL392
 IC50 5.14 5.14 7260.0 1
HepG2
CHEMBL395
 IC50 5.09 5.09 8190.0 1
MDA-MB-231
CHEMBL400
 IC50 5.03 5.03 9330.0 1
L02
CHEMBL4296457
 IC50 4.65 4.65 22430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 432.0 nM 6.37 Inhibition of electric eel AChE by Ellman's method 21367493
Cholinesterase IC50 = 2748.0 nM 5.56 Inhibition of equine serum BChE by Ellman's method 21367493
NCI/ADR-RES IC50 = 2900.0 nM 5.54 Reversal of multidrug resistant activity in human MCF7/ADR cells after 48 hrs by... 35339100
MCF7 IC50 = 6010.0 nM 5.22 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 35339100
A549 IC50 = 7260.0 nM 5.14 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 35339100
HepG2 IC50 = 8190.0 nM 5.09 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 35339100
MDA-MB-231 IC50 = 9330.0 nM 5.03 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as... 35339100
NCI/ADR-RES IC50 = 13250.0 nM 4.88 Antiproliferative activity against human MCF7/ADR cells after 48 hrs by MTT assa... 35339100
L02 IC50 = 22430.0 nM 4.65 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