Compound Detail

CHEMBL55587

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COc1ccccc1CNCCCCCCNCCCCCCCCCCCCNCCCCCCNCc1ccccc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL55587
Phase	Preclinical
Structure Type	MOL
InChI Key	PMCCMEISWXQOME-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

639.0

MW (Da)

8.78

ALogP

HBA

HBD

66.6

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.02	7.02	95.5	2
HeLa CHEMBL399	IC50	4.68	4.68	21000.0	1
ADMET CHEMBL612558	IC50	4.11	4.11	77000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	95.5	nM	7.02	Antagonism of carbachol action on nAChR of isolated frog rectus abdominus.	11960498
Unchecked	IC50	=	95.5	nM	7.02	Antagonist activity against Nicotinic acetylcholine receptor (nAChR) of isolated...	12109912
HeLa	IC50	=	21000.0	nM	4.68	Cytotoxicity against human HeLa cells assessed as cell survival after 24 hrs by ...	23887056
ADMET	IC50	=	77000.0	nM	4.11	Cytotoxicity against human C-28/I2 cells assessed as cell survival after 24 hrs ...	23887056

PubMed	DOI	Target Context	# Activities
23887056	10.1016/j.ejmech.2013.06.044	HeLa	2
11960498	10.1021/jm011067f	Unchecked	1
11960498	10.1021/jm011067f	Acetylcholine receptor	1
11960498	10.1021/jm011067f	Muscarinic acetylcholine receptor M2	1
11960498	10.1021/jm011067f	Muscarinic acetylcholine receptor M3	1
12109912	10.1021/jm020835f	Muscarinic acetylcholine receptor M2	1
12109912	10.1021/jm020835f	Muscarinic acetylcholine receptor M3	1
12109912	10.1021/jm020835f	Unchecked	1
12109912	10.1021/jm020835f	Acetylcholine receptor	1
23887056	10.1016/j.ejmech.2013.06.044	ADMET	1
23887056	10.1016/j.ejmech.2013.06.044	Thymocyte	1

Data from ChEMBL 36 via Core Engine