Compound Detail

CHEMBL55975

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CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCNCCCCNCCCN

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL55975
Phase	Preclinical
Structure Type	MOL
InChI Key	DTWANULJDRVTFI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

435.6

MW (Da)

1.03

ALogP

HBA

HBD

128.5

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 3 meas. best 7.82

IC50 1 meas. best 4.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.82	7.82	15.0	1
Glutamate receptor 1 CHEMBL2009	Ki	4.66	4.66	22000.0	1
Unchecked CHEMBL612545	IC50	4.62	4.62	23988.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	15.0	nM	7.82	Inhibition of the current elicited by 100 uM glutamate by simultaneous co-applic...	12477358
Glutamate receptor 1	Ki	=	22000.0	nM	4.66	Inhibition of the (-80 mV) current elicited by 100 uM glutamate by simultaneous ...	12477358
Unchecked	IC50	=	23988.33	nM	4.62	Antagonism of carbachol action on nAChR of isolated frog rectus abdominus.	11960498

PubMed	DOI	Target Context	# Activities
8558521	10.1021/jm950488s	No relevant target	4
12477358	10.1021/jm020314s	Glutamate receptor 1	2
12477358	10.1021/jm020314s	Unchecked	2
11960498	10.1021/jm011067f	Unchecked	1
11960498	10.1021/jm011067f	Acetylcholine receptor	1
11960498	10.1021/jm011067f	Muscarinic acetylcholine receptor M2	1
11960498	10.1021/jm011067f	Muscarinic acetylcholine receptor M3	1

Data from ChEMBL 36 via Core Engine