Compound Detail

CHEMBL11081

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CC(=O)N(C)CC#CCN1CCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL11081
Phase	Preclinical
Structure Type	MOL
InChI Key	HWYHDWGGACRVEH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

194.3

MW (Da)

0.56

ALogP

HBA

HBD

23.6

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.35

Ki 4 meas. best 9.04

EC50 1 meas. best 7.16

Kd 1 meas. best 5.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Muscarinic acetylcholine receptor CHEMBL1907609	Ki	9.04	7.81	0.9	2
Muscarinic acetylcholine receptor CHEMBL1907609	IC50	8.35	6.98	4.5	2
Cavia porcellus CHEMBL369	EC50	7.16	7.16	69.0	1
Muscarinic acetylcholine receptor M2 CHEMBL309	IC50	5.7	5.7	2010.0	1
Muscarinic acetylcholine receptor CHEMBL2094109	Kd	5.66	5.66	2200.0	1
Muscarinic acetylcholine receptor M1 CHEMBL216	IC50	5.61	5.61	2450.0	1
Muscarinic acetylcholine receptor M3 CHEMBL320	Ki	5.35	5.35	4500.0	1
Muscarinic acetylcholine receptor CHEMBL2094109	Ki	5.3	5.3	4960.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Muscarinic acetylcholine receptor	Ki	=	0.92	nM	9.04	Binding affinity to muscarinic acetylcholine receptor was determined in presence...	1875333
Muscarinic acetylcholine receptor	IC50	=	4.5	nM	8.35	Inhibition of 0.1 nM [3H]cis-methyldioxolane binding to rat neocortex muscarinic...	-
Cavia porcellus	EC50	=	69.0	nM	7.16	Concentration that elicits 50% of its own maximum contractile response, in guine...	3346873
Muscarinic acetylcholine receptor	Ki	=	260.0	nM	6.58	Binding affinity to muscarinic acetylcholine receptor was determined in presence...	1875333
Muscarinic acetylcholine receptor M2	IC50	=	2010.0	nM	5.7	Displacement of [3H]QNB from Muscarinic acetylcholine receptor M2 from rat heart...	-
Muscarinic acetylcholine receptor	Kd	=	2200.0	nM	5.66	Equilibrium dissociation constant muscarinic receptor complex, measured in guine...	3346873
Muscarinic acetylcholine receptor	IC50	=	2447.0	nM	5.61	Inhibition of 0.03 nM [3H]quinuclidinyl benzylate binding to rat neocortex musca...	-
Muscarinic acetylcholine receptor M1	IC50	=	2450.0	nM	5.61	Displacement of [3H]QNB in genetically transformed mouse cell line (m1C2) transf...	-
Muscarinic acetylcholine receptor M3	Ki	=	4500.0	nM	5.35	Muscarinic acetylcholine receptor binding affinity was determined using [3H]NMS ...	2153827
Muscarinic acetylcholine receptor	Ki	=	4960.0	nM	5.3	Binding affinity was determined using [3H]-NMS for Muscarinic acetylcholine rece...	2153827

PubMed	DOI	Target Context	# Activities
1875333	10.1021/jm00112a002	Mus musculus	6
1875333	10.1021/jm00112a002	Muscarinic acetylcholine receptor	3
2153827	10.1021/jm00164a044	Muscarinic acetylcholine receptor M3	3
-	10.1016/S0960-894X(00)80535-1	Muscarinic acetylcholine receptor	3
3346873	10.1021/jm00398a015	Cavia porcellus	3
2153827	10.1021/jm00164a044	Muscarinic acetylcholine receptor M4	2
1848294	10.1021/jm00107a029	Muscarinic acetylcholine receptor	2
2153827	10.1021/jm00164a044	Muscarinic acetylcholine receptor	1
-	10.1016/S0960-894X(00)80535-1	Muscarinic acetylcholine receptor M2	1
-	10.1016/S0960-894X(00)80535-1	Muscarinic acetylcholine receptor M1	1
-	10.1016/S0960-894X(00)80535-1	Unchecked	1
3346873	10.1021/jm00398a015	Muscarinic acetylcholine receptor	1
1848294	10.1021/jm00107a029	A9	1
1848294	10.1021/jm00107a029	Muscarinic acetylcholine receptor M3	1
1848294	10.1021/jm00107a029	cyclic AMP phosphoprotein	1

Data from ChEMBL 36 via Core Engine