Compound Detail

CHEMBL1202000

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CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2NC(=O)c2cccnc21)CC(=O)N1c2ccccc2NC(=O)c2cccnc21)CCCCCCNCC(=O)N1c2ccccc2NC(=O)c2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1202000
Phase	Preclinical
Structure Type	MOL
InChI Key	NIHFUDWBUGPYLR-UHFFFAOYSA-N
Parent Compound	CHEMBL385625
Active Moiety	CHEMBL385625

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1124.4

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C72H85N13O22
MW	1484.54

Activity Summary

Ki 4 meas. best 9.04

Kd 2 meas. best 8.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Muscarinic acetylcholine receptor M2 CHEMBL309	Ki	9.04	9.04	0.9	1
Muscarinic acetylcholine receptor M2 CHEMBL211	Kd	8.6	8.6	2.5	1
Muscarinic acetylcholine receptor M1 CHEMBL276	Ki	7.9	7.9	12.6	1
Muscarinic acetylcholine receptor M4 CHEMBL317	Ki	7.4	7.4	39.8	1
Muscarinic acetylcholine receptor M3 CHEMBL320	Ki	6.4	6.4	398.1	1
Muscarinic acetylcholine receptor M3 CHEMBL5498	Kd	6.04	6.04	912.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Muscarinic acetylcholine receptor M2	Ki	=	0.912	nM	9.04	Inhibition of [3H]NMS binding to rat heart Muscarinic acetylcholine receptor M2	9767650
Muscarinic acetylcholine receptor M2	Kd	=	2.512	nM	8.6	Antagonist affinity evaluated against Muscarinic acetylcholine receptor M2 in is...	9767650
Muscarinic acetylcholine receptor M1	Ki	=	12.59	nM	7.9	Binding affinity for rat cortex Muscarinic acetylcholine receptor M1	9767650
Muscarinic acetylcholine receptor M4	Ki	=	39.81	nM	7.4	Inhibition of NG 108-15 binding to Muscarinic acetylcholine receptor M4	9767650
Muscarinic acetylcholine receptor M3	Ki	=	398.11	nM	6.4	Inhibition of [3H]NMS binding to rat submaxillary gland Muscarinic acetylcholine...	9767650
Muscarinic acetylcholine receptor M3	Kd	=	912.01	nM	6.04	Antagonist affinity evaluated against Muscarinic acetylcholine receptor M3 in is...	9767650

Literature References

PubMed	DOI	Target Context	# Activities
9767650	10.1021/jm981038d	Muscarinic acetylcholine receptor M2	2
9767650	10.1021/jm981038d	Muscarinic acetylcholine receptor M3	2
9767650	10.1021/jm981038d	Muscarinic acetylcholine receptor M1	1
9767650	10.1021/jm981038d	Muscarinic acetylcholine receptor M4	1

Data from ChEMBL 36 via Core Engine