Compound Detail

CHEMBL3354075

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O=C1CCc2ccccc2N1CCCN1CCC(CCCCCCCCCO)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3354075
Phase	Preclinical
Structure Type	MOL
InChI Key	AWEBVNCNTLOVSN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

414.6

MW (Da)

5.18

ALogP

HBA

HBD

43.8

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H42N2O2
MW	414.63
Aromatic Rings	1
Heavy Atoms	30
NP-Likeness	-0.48

Activity Summary

IC50 6 meas. best 6.31

Ki 5 meas. best 6.81

EC50 2 meas. best 6.53

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Muscarinic acetylcholine receptor M4 CHEMBL1821	Ki	6.81	6.81	154.9	1
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	6.7	6.7	199.5	1
Muscarinic acetylcholine receptor M2 CHEMBL211	Ki	6.67	6.67	213.8	1
Muscarinic acetylcholine receptor M1 CHEMBL216	Ki	6.55	6.55	281.8	1
Muscarinic acetylcholine receptor M1 CHEMBL216	EC50	6.53	6.53	295.1	1
Muscarinic acetylcholine receptor M1 CHEMBL216	IC50	6.31	5.34	489.8	3
Muscarinic acetylcholine receptor M4 CHEMBL1821	IC50	6.23	5.92	588.8	3
Muscarinic acetylcholine receptor M5 CHEMBL2035	Ki	6.07	6.07	851.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Muscarinic acetylcholine receptor M4	Ki	=	154.88	nM	6.81	Displacement of [3H]NMS from human M4 receptor expressed in CHO cells by micropl...	25275964
Muscarinic acetylcholine receptor M3	Ki	=	199.53	nM	6.7	Displacement of [3H]NMS from human M3 receptor expressed in CHO cells by micropl...	25275964
Muscarinic acetylcholine receptor M2	Ki	=	213.8	nM	6.67	Displacement of [3H]NMS from human M2 receptor expressed in CHO cells by micropl...	25275964
Muscarinic acetylcholine receptor M1	Ki	=	281.84	nM	6.55	Displacement of [3H]NMS from human M1 receptor expressed in CHO cells by micropl...	25275964
Muscarinic acetylcholine receptor M1	EC50	=	295.12	nM	6.53	Agonist activity at human M1 receptor expressed in HEK293T cells by BRET based G...	25275964
Muscarinic acetylcholine receptor M1	IC50	=	489.78	nM	6.31	Antagonist activity at human M1 receptor expressed in HEK293T cells assessed as ...	25275964
Muscarinic acetylcholine receptor M4	IC50	=	588.84	nM	6.23	Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as ...	25275964
Muscarinic acetylcholine receptor M4	IC50	=	812.83	nM	6.09	Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as ...	25275964
Muscarinic acetylcholine receptor M5	Ki	=	851.14	nM	6.07	Displacement of [3H]NMS from human M5 receptor expressed in CHO cells by micropl...	25275964
Muscarinic acetylcholine receptor M4	IC50	=	3630.78	nM	5.44	Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as ...	25275964
Muscarinic acetylcholine receptor M1	IC50	=	10000.0	nM	5.0	Antagonist activity at human M1 receptor expressed in HEK293T cells assessed as ...	25275964
Muscarinic acetylcholine receptor M1	IC50	=	19498.45	nM	4.71	Antagonist activity at human M1 receptor expressed in HEK293T cells assessed as ...	25275964

Literature References

PubMed	DOI	Target Context	# Activities
25275964	10.1021/jm501173q	Muscarinic acetylcholine receptor M1	13
25275964	10.1021/jm501173q	Muscarinic acetylcholine receptor M4	13
25275964	10.1021/jm501173q	Muscarinic acetylcholine receptor M2	1
25275964	10.1021/jm501173q	Muscarinic acetylcholine receptor M3	1
25275964	10.1021/jm501173q	Muscarinic acetylcholine receptor M5	1

Data from ChEMBL 36 via Core Engine