Compound Detail

CHEMBL216927

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COc1nsnc1OCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL216927
Phase	Preclinical
Structure Type	MOL
InChI Key	KQHKTHFVDIBYJZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

487.6

MW (Da)

1.62

ALogP

HBA

HBD

110.2

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H29N5O6S2
MW	487.60
Aromatic Rings	2
Heavy Atoms	32
NP-Likeness	-0.47

Activity Summary

Ki 8 meas. best 8.6

EC50 5 meas. best 7.2

IC50 2 meas. best 9.3

Kd 1 meas. best 6.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Muscarinic acetylcholine receptor M2 CHEMBL211	IC50	9.3	9.3	0.5	1
Muscarinic acetylcholine receptor M4 CHEMBL1821	Ki	8.6	8.6	2.5	1
Muscarinic acetylcholine receptor M2 CHEMBL211	Ki	8.1	8.1	7.9	1
Muscarinic acetylcholine receptor M4 CHEMBL1821	IC50	7.9	7.9	12.6	1
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	7.6	7.6	25.1	1
Muscarinic acetylcholine receptor M1 CHEMBL216	Ki	7.3	7.3	50.1	1
Muscarinic acetylcholine receptor M1 CHEMBL216	EC50	7.2	6.5	63.1	3
Muscarinic acetylcholine receptor M1/M5 chimeric protein CHEMBL2111417	EC50	7.1	7.05	79.4	2
Muscarinic acetylcholine receptor M1/M5 chimeric protein CHEMBL2111417	Ki	6.9	6.7	125.9	3
Muscarinic acetylcholine receptor M3 CHEMBL245	Kd	6.8	6.8	158.5	1
Muscarinic acetylcholine receptor M5 CHEMBL2035	Ki	6.4	6.4	398.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Muscarinic acetylcholine receptor M2	IC50	=	0.5012	nM	9.3	Activity at human M2 receptor assessed as inhibition of forskolin-stimulated cAM...	17149881
Muscarinic acetylcholine receptor M4	Ki	=	2.512	nM	8.6	Inhibition of [3H](R)-QNB binding to human M4 receptor expressed in A9 L cells	17149881
Muscarinic acetylcholine receptor M2	Ki	=	7.943	nM	8.1	Inhibition of [3H](R)-QNB binding to human M2 receptor expressed in A9 L cells	17149881
Muscarinic acetylcholine receptor M4	IC50	=	12.59	nM	7.9	Activity at human M4 receptor assessed as inhibition of forskolin-stimulated cAM...	17149881
Muscarinic acetylcholine receptor M3	Ki	=	25.12	nM	7.6	Inhibition of [3H](R)-QNB binding to human M3 receptor expressed in A9 L cells	17149881
Muscarinic acetylcholine receptor M1	Ki	=	50.12	nM	7.3	Inhibition of [3H](R)-QNB binding to human M1 receptor expressed in A9 L cells	17149881
Muscarinic acetylcholine receptor M1	EC50	=	63.1	nM	7.2	Agonist activity at human M1 receptor expressed in A9 L cells assessed as stimul...	17149881
Muscarinic acetylcholine receptor M1/M5 chimeric protein	EC50	=	79.43	nM	7.1	Agonist activity at human M1/M5(o2) chimeric receptor expressed in A9 L cells as...	17149881
Muscarinic acetylcholine receptor M1/M5 chimeric protein	EC50	=	100.0	nM	7.0	Agonist activity at human M1/M5(o3) chimeric receptor expressed in A9 L cells as...	17149881
Muscarinic acetylcholine receptor M1/M5 chimeric protein	Ki	=	125.89	nM	6.9	Inhibition of [3H](R)-QNB binding to human M1/M5(o3) chimeric receptor expressed...	17149881
Muscarinic acetylcholine receptor M3	Kd	=	158.49	nM	6.8	Antagonist activity at human M3 receptor assessed as inhibition of carbachol bin...	17149881
Muscarinic acetylcholine receptor M1/M5 chimeric protein	Ki	=	199.53	nM	6.7	Inhibition of [3H](R)-QNB binding to human M1/M5(o2) chimeric receptor expressed...	17149881
Muscarinic acetylcholine receptor M1	EC50	=	251.19	nM	6.6	Agonist activity at human M1 receptor Q185E mutant expressed in A9 L cells asses...	17149881
Muscarinic acetylcholine receptor M1/M5 chimeric protein	Ki	=	316.23	nM	6.5	Inhibition of [3H](R)-QNB binding to human M1/M5(o2o3) chimeric receptor express...	17149881
Muscarinic acetylcholine receptor M5	Ki	=	398.11	nM	6.4	Inhibition of [3H](R)-QNB binding to human M5 receptor expressed in A9 L cells	17149881
Muscarinic acetylcholine receptor M1	EC50	=	1995.26	nM	5.7	Agonist activity at human M1 receptor E170K mutant expressed in A9 L cells asses...	17149881

Literature References

PubMed	DOI	Target Context	# Activities
17149881	10.1021/jm0606995	Muscarinic acetylcholine receptor M1/M5 chimeric protein	8
17149881	10.1021/jm0606995	Muscarinic acetylcholine receptor M1	7
17149881	10.1021/jm0606995	Muscarinic acetylcholine receptor M3	4
17149881	10.1021/jm0606995	Muscarinic acetylcholine receptor M2	3
17149881	10.1021/jm0606995	Muscarinic acetylcholine receptor M4	3
17149881	10.1021/jm0606995	Muscarinic acetylcholine receptor M5	3
17149881	10.1021/jm0606995	Rattus norvegicus	2

Data from ChEMBL 36 via Core Engine