Compound Detail

CHEMBL3629360

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O=c1ccc2c([C@@H](O)CNCCc3ccc(CCN4CCC(Cn5cnc([C@](O)(c6ccccc6)C6CCCCC6)n5)CC4)cc3)ccc(O)c2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3629360
Phase	Preclinical
Structure Type	MOL
InChI Key	OLYUOAVKDLVFLJ-PIFUBOJPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

704.9

MW (Da)

5.46

ALogP

HBA

HBD

139.5

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 9.85

EC50 4 meas. best 7.99

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Muscarinic acetylcholine receptor M2 CHEMBL211	Ki	9.85	9.85	0.1	1
Muscarinic acetylcholine receptor M1 CHEMBL216	Ki	9.8	9.8	0.2	1
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	9.54	9.54	0.3	1
Muscarinic acetylcholine receptor M4 CHEMBL1821	Ki	9.46	9.46	0.3	1
Muscarinic acetylcholine receptor M5 CHEMBL2035	Ki	8.96	8.96	1.1	1
Unchecked CHEMBL612545	EC50	7.99	7.965	10.2	2
Beta-2 adrenergic receptor CHEMBL5414	EC50	7.89	7.89	12.9	1
Beta-2 adrenergic receptor CHEMBL210	EC50	7.68	7.68	20.9	1

Parameter	Value	Units	Species
CL	130.0	mL.min-1.g-1	Homo sapiens
CL	22.0	mL.min-1.kg-1	Rattus norvegicus
CL	11.0	mL.min-1.kg-1	Canis lupus familiaris
F	5.0	%	Rattus norvegicus
T1/2	1.667	hr	Homo sapiens
T1/2	1.7	hr	Rattus norvegicus
T1/2	4.0	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Muscarinic acetylcholine receptor M2	Ki	=	0.14	nM	9.85	Antagonist activity at muscarinic M2 receptor (unknown origin)	26471092
Muscarinic acetylcholine receptor M1	Ki	=	0.16	nM	9.8	Antagonist activity at muscarinic M1 receptor (unknown origin)	26471092
Muscarinic acetylcholine receptor M3	Ki	=	0.29	nM	9.54	Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M3 recepto...	26471092
Muscarinic acetylcholine receptor M4	Ki	=	0.35	nM	9.46	Antagonist activity at muscarinic M4 receptor (unknown origin)	26471092
Muscarinic acetylcholine receptor M5	Ki	=	1.1	nM	8.96	Antagonist activity at muscarinic M5 receptor (unknown origin)	26471092
Unchecked	EC50	=	10.2	nM	7.99	Antagonist activity at muscarinic M3 receptor in guinea pig trachea assessed as ...	26471092
Unchecked	EC50	=	11.5	nM	7.94	Activity at beta2 adrenoceptor/muscarinic M3 receptor in guinea pig trachea asse...	26471092
Beta-2 adrenergic receptor	EC50	=	12.9	nM	7.89	Agonist activity at beta2 adrenoceptor in guinea pig trachea assessed as inhibit...	26471092
Beta-2 adrenergic receptor	EC50	=	20.9	nM	7.68	Agonist activity at human beta2 adrenoceptor expressed in CHO cells assessed as ...	26471092

PubMed	DOI	Target Context	# Activities
26471092	10.1016/j.bmcl.2015.10.008	Unchecked	4
26471092	10.1016/j.bmcl.2015.10.008	Canis familiaris	4
26471092	10.1016/j.bmcl.2015.10.008	Beta-2 adrenergic receptor	3
26471092	10.1016/j.bmcl.2015.10.008	Rattus norvegicus	3
26471092	10.1016/j.bmcl.2015.10.008	Muscarinic acetylcholine receptor M3	2
26471092	10.1016/j.bmcl.2015.10.008	Liver microsome	2
26471092	10.1016/j.bmcl.2015.10.008	Muscarinic acetylcholine receptor M1	1
26471092	10.1016/j.bmcl.2015.10.008	Muscarinic acetylcholine receptor M2	1
26471092	10.1016/j.bmcl.2015.10.008	Muscarinic acetylcholine receptor M4	1
26471092	10.1016/j.bmcl.2015.10.008	Muscarinic acetylcholine receptor M5	1
26471092	10.1016/j.bmcl.2015.10.008	ADMET	1
26471092	10.1016/j.bmcl.2015.10.008	Salmonella typhimurium	1

Data from ChEMBL 36 via Core Engine