Compound Detail

CHEMBL4596899

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CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4596899
Phase	Preclinical
Structure Type	MOL
InChI Key	XKYMIJTXUGXDLR-IKYRTNQJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

869.0

MW (Da)

5.08

ALogP

HBA

HBD

205.1

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Muscarinic acetylcholine receptor M2 CHEMBL211	Ki	7.7	7.7	19.9	1
Muscarinic acetylcholine receptor M4 CHEMBL1821	Ki	7.4	7.4	39.8	1
Muscarinic acetylcholine receptor M1 CHEMBL216	Ki	7.0	7.0	100.0	1
Muscarinic acetylcholine receptor M5 CHEMBL2035	Ki	6.9	6.9	125.9	1
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	5.9	5.9	1258.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Muscarinic acetylcholine receptor M2	Ki	=	19.95	nM	7.7	Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell...	33571911
Muscarinic acetylcholine receptor M4	Ki	=	39.81	nM	7.4	Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell...	33571911
Muscarinic acetylcholine receptor M1	Ki	=	100.0	nM	7.0	Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell...	33571911
Muscarinic acetylcholine receptor M5	Ki	=	125.89	nM	6.9	Displacement of [3H]-NMS from human muscarinic M5 receptor expressed in CHO cell...	33571911
Muscarinic acetylcholine receptor M3	Ki	=	1258.93	nM	5.9	Displacement of [3H]-NMS from human muscarinic M3 receptor expressed in CHO cell...	33571911

PubMed	DOI	Target Context	# Activities
33571911	10.1016/j.ejmech.2021.113159	Muscarinic acetylcholine receptors; M2 & M3	1
33571911	10.1016/j.ejmech.2021.113159	Muscarinic acetylcholine receptors; M1 & M2	1
33571911	10.1016/j.ejmech.2021.113159	Muscarinic acetylcholine receptor M1	1
33571911	10.1016/j.ejmech.2021.113159	Muscarinic acetylcholine receptor M2	1
33571911	10.1016/j.ejmech.2021.113159	Muscarinic acetylcholine receptor M3	1
33571911	10.1016/j.ejmech.2021.113159	Muscarinic acetylcholine receptor M4	1
33571911	10.1016/j.ejmech.2021.113159	Muscarinic acetylcholine receptor M5	1
33571911	10.1016/j.ejmech.2021.113159	Muscarinic acetylcholine receptor M2 and M4	1
33571911	10.1016/j.ejmech.2021.113159	Muscarinic acetylcholine receptor M2 and M5	1

Data from ChEMBL 36 via Core Engine