Compound Detail

CHEMBL4742721

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O=C(CCCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)NCCNC(=O)CCc1cn(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4742721
Phase	Preclinical
Structure Type	MOL
InChI Key	WRUQALAONUATIE-OIWVIQBMSA-N
Parent Compound	CHEMBL4802414
Active Moiety	CHEMBL4802414

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1117.2

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C65H69BF8N10O10S
MW	1345.19

Activity Summary

Ki 5 meas. best 9.38

Kd 2 meas. best 8.41

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Muscarinic acetylcholine receptor M4 CHEMBL1821	Ki	9.38	9.38	0.4	1
Muscarinic acetylcholine receptor M1 CHEMBL216	Ki	9.16	9.08	0.7	2
Muscarinic acetylcholine receptor M2 CHEMBL211	Kd	8.41	8.38	3.9	2
Muscarinic acetylcholine receptor M5 CHEMBL2035	Ki	8.0	8.0	10.0	1
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	7.43	7.43	37.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Muscarinic acetylcholine receptor M4	Ki	=	0.4169	nM	9.38	Displacement of [3H]NMS from human recombinant muscarinic receptor M4 expressed ...	33479678
Muscarinic acetylcholine receptor M1	Ki	=	0.6918	nM	9.16	Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed ...	33479678
Muscarinic acetylcholine receptor M1	Ki	=	1.0	nM	9.0	Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed ...	33479678
Muscarinic acetylcholine receptor M2	Kd	=	3.89	nM	8.41	Binding affinity to human muscarinic M2 receptor expressed in CHO-K9 cells asses...	33479678
Muscarinic acetylcholine receptor M2	Kd	=	4.5	nM	8.35	Binding affinity to human muscarinic M2 receptor expressed in CHO-K9 cells asses...	33479678
Muscarinic acetylcholine receptor M5	Ki	=	10.0	nM	8.0	Displacement of [3H]NMS from human recombinant muscarinic receptor M5 expressed ...	33479678
Muscarinic acetylcholine receptor M3	Ki	=	37.15	nM	7.43	Displacement of [3H]NMS from human recombinant muscarinic receptor M3 expressed ...	33479678

Literature References

PubMed	DOI	Target Context	# Activities
33479678	10.1039/d0md00137f	Muscarinic acetylcholine receptor M1	2
33479678	10.1039/d0md00137f	Muscarinic acetylcholine receptor M2	2
33479678	10.1039/d0md00137f	Muscarinic acetylcholine receptor M3	1
33479678	10.1039/d0md00137f	Muscarinic acetylcholine receptor M4	1
33479678	10.1039/d0md00137f	Muscarinic acetylcholine receptor M5	1

Data from ChEMBL 36 via Core Engine