Compound Detail

CHEMBL3354069

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CN1CCC=C(c2nsnc2OCCCCCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3354069
Phase	Preclinical
Structure Type	MOL
InChI Key	PFSPMYHTZUFJQW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

593.9

MW (Da)

6.84

ALogP

HBA

HBD

61.8

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C34H51N5O2S
MW	593.88
Aromatic Rings	2
Heavy Atoms	42
NP-Likeness	-0.71

Activity Summary

Ki 5 meas. best 8.99

IC50 4 meas. best 5.61

EC50 3 meas. best 6.06

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Muscarinic acetylcholine receptor M1 CHEMBL216	Ki	8.99	8.99	1.0	1
Muscarinic acetylcholine receptor M4 CHEMBL1821	Ki	8.97	8.97	1.1	1
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	8.96	8.96	1.1	1
Muscarinic acetylcholine receptor M2 CHEMBL211	Ki	8.77	8.77	1.7	1
Muscarinic acetylcholine receptor M5 CHEMBL2035	Ki	8.53	8.53	3.0	1
Muscarinic acetylcholine receptor M1 CHEMBL216	EC50	6.06	5.135	871.0	2
Muscarinic acetylcholine receptor M4 CHEMBL1821	IC50	5.61	4.815	2454.7	2
Muscarinic acetylcholine receptor M1 CHEMBL216	IC50	4.85	4.85	14125.4	1
Muscarinic acetylcholine receptor M4 CHEMBL1821	EC50	4.18	4.18	66069.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Muscarinic acetylcholine receptor M1	Ki	=	1.023	nM	8.99	Displacement of [3H]NMS from human M1 receptor expressed in CHO cells by micropl...	25275964
Muscarinic acetylcholine receptor M4	Ki	=	1.072	nM	8.97	Displacement of [3H]NMS from human M4 receptor expressed in CHO cells by micropl...	25275964
Muscarinic acetylcholine receptor M3	Ki	=	1.096	nM	8.96	Displacement of [3H]NMS from human M3 receptor expressed in CHO cells by micropl...	25275964
Muscarinic acetylcholine receptor M2	Ki	=	1.698	nM	8.77	Displacement of [3H]NMS from human M2 receptor expressed in CHO cells by micropl...	25275964
Muscarinic acetylcholine receptor M5	Ki	=	2.951	nM	8.53	Displacement of [3H]NMS from human M5 receptor expressed in CHO cells by micropl...	25275964
Muscarinic acetylcholine receptor M1	EC50	=	870.96	nM	6.06	Agonist activity at human M1 receptor expressed in HEK293T cells by BRET based G...	25275964
Muscarinic acetylcholine receptor M4	IC50	=	2454.71	nM	5.61	Antagonist activity at human M4 receptor expressed in HEK293T cells assessed as ...	25275964
Muscarinic acetylcholine receptor M1	IC50	=	14125.38	nM	4.85	Antagonist activity at human M1 receptor expressed in HEK293T cells assessed as ...	25275964
Muscarinic acetylcholine receptor M1	EC50	=	61659.5	nM	4.21	Agonist activity at human M1 receptor expressed in HEK293T cells by BRET based b...	25275964
Muscarinic acetylcholine receptor M4	EC50	=	66069.34	nM	4.18	Agonist activity at human M4 receptor expressed in HEK293T cells by BRET based G...	25275964
Muscarinic acetylcholine receptor M4	IC50	=	95499.26	nM	4.02	Antagonist activity at human M4 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