Compound Detail

CHEMBL5527849

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COc1cc(C(=O)NCCCOc2cccc([C@](O)(C(=O)OCC3CCN(CC4CC4)CC3)c3ccccc3)c2)c(F)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.O=CO.O=CO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5527849
Phase	Preclinical
Structure Type	MOL
InChI Key	UTUPQTUIGIPSEJ-JUADEKMFSA-N
Parent Compound	CHEMBL6069120
Active Moiety	CHEMBL6069120

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

837.0

MW (Da)

5.30

ALogP

HBA

HBD

182.7

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Ki 2 meas. best 11.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	11.0	11.0	0.0	1
Beta-2 adrenergic receptor CHEMBL210	Ki	9.5	9.5	0.3	1

Parameter	Value	Units	Species
T1/2	2.5	hr	Homo sapiens
T1/2	0.25	hr	Rattus norvegicus
T1/2	2.5	hr	Cavia porcellus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Muscarinic acetylcholine receptor M3	Ki	=	0.01	nM	11.0	Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic ...	38857426
Beta-2 adrenergic receptor	Ki	=	0.3162	nM	9.5	Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as i...	38857426

PubMed	DOI	Target Context	# Activities
38857426	10.1021/acs.jmedchem.4c00298	ADMET	5
38857426	10.1021/acs.jmedchem.4c00298	Muscarinic acetylcholine receptor M3	2
38857426	10.1021/acs.jmedchem.4c00298	Beta-2 adrenergic receptor	2

Data from ChEMBL 36 via Core Engine