Compound Detail

CHEMBL5575342

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CN1[C@@H]2C[C@@H](OC(=O)[C@@](F)(CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5575342
Phase	Preclinical
Structure Type	MOL
InChI Key	INAVYUWHDZMESX-VJDHNPKBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

321.4

MW (Da)

1.00

ALogP

HBA

HBD

62.3

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 1 meas. best 7.83

Kd 1 meas.

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Muscarinic acetylcholine receptor M1 CHEMBL216	IC50	7.83	7.83	14.6	1

Parameter	Value	Units	Species
AUC	68.3	ng.hr.mL-1	Rattus norvegicus
AUC	24.2	ng.hr.mL-1	Rattus norvegicus
AUC	71.4	ng.hr.mL-1	Rattus norvegicus
AUC	25.9	ng.hr.mL-1	Rattus norvegicus
Cmax	0.23	ug.mL-1	Rattus norvegicus
Cmax	0.0419	ug.mL-1	Rattus norvegicus
F	35.5	%	Rattus norvegicus
MRT	0.277	hr	Rattus norvegicus
MRT	0.455	hr	Rattus norvegicus
T1/2	0.231	hr	Rattus norvegicus
T1/2	0.277	hr	Rattus norvegicus
Tmax	0.05	hr	Rattus norvegicus
Tmax	0.209	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Muscarinic acetylcholine receptor M1	IC50	=	14.62	nM	7.83	Antagonist activity at human muscarinic M1 receptor expressed in CHO cells incub...	38354305

PubMed	DOI	Target Context	# Activities
38354305	10.1021/acs.jmedchem.3c01970	ADMET	24
38354305	10.1021/acs.jmedchem.3c01970	Mus musculus	12
38354305	10.1021/acs.jmedchem.3c01970	Muscarinic acetylcholine receptor M1	2
38354305	10.1021/acs.jmedchem.3c01970	HT-22	1

Data from ChEMBL 36 via Core Engine