Compound Detail

CHEMBL1201997

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COc1ccccc1CNCCCCCCN(C)CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21.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	CHEMBL1201997
Phase	Preclinical
Structure Type	MOL
InChI Key	RIQDBOXTROXGSW-UHFFFAOYSA-N
Parent Compound	CHEMBL216629
Active Moiety	CHEMBL216629

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

993.3

MW (Da)

10.06

ALogP

HBA

HBD

155.6

PSA (Å²)

0.04

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C66H84N10O21
MW	1353.45
Aromatic Rings	5
Heavy Atoms	73
NP-Likeness	-0.44

Activity Summary

Ki 4 meas. best 7.9

Kd 2 meas. best 8.34

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Muscarinic acetylcholine receptor M2 CHEMBL211	Kd	8.34	8.34	4.6	1
Unchecked CHEMBL612545	Ki	7.9	7.9	12.6	1
Muscarinic acetylcholine receptor M1 CHEMBL276	Ki	7.8	7.8	15.8	1
Muscarinic acetylcholine receptor M2 CHEMBL309	Ki	7.73	7.73	18.6	1
Muscarinic acetylcholine receptor M3 CHEMBL5498	Kd	6.35	6.35	446.7	1
Muscarinic acetylcholine receptor M3 CHEMBL320	Ki	5.6	5.6	2511.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Muscarinic acetylcholine receptor M2	Kd	=	4.571	nM	8.34	Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium d...	7932564
Unchecked	Ki	=	12.59	nM	7.9	Tested for affinity constant against M4 muscarinic receptor in NG 108-15 cell ho...	7932564
Muscarinic acetylcholine receptor M1	Ki	=	15.85	nM	7.8	Tested for affinity constant against M1 muscarinic receptor in rat cortex using ...	7932564
Muscarinic acetylcholine receptor M2	Ki	=	18.62	nM	7.73	Tested for affinity constant against M2 muscarinic receptor rat heart using [3H]...	7932564
Muscarinic acetylcholine receptor M3	Kd	=	446.68	nM	6.35	Antagonistic activity against M3 muscarinic receptor in guinea pig left ileum de...	7932564
Muscarinic acetylcholine receptor M3	Ki	=	2511.89	nM	5.6	Tested for affinity constant against M3 muscarinic receptor in rat submaxillary ...	7932564

Literature References

PubMed	DOI	Target Context	# Activities
7932564	10.1021/jm00046a021	Muscarinic acetylcholine receptor M2	2
7932564	10.1021/jm00046a021	Muscarinic acetylcholine receptor M3	2
7932564	10.1021/jm00046a021	Muscarinic acetylcholine receptor M1	1
7932564	10.1021/jm00046a021	Unchecked	1
7932564	10.1021/jm00046a021	Muscarinic acetylcholine receptors; M2 & M3	1

Data from ChEMBL 36 via Core Engine