Compound Detail

CHEMBL566894

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CCN1CCN(c2cccc3c2[C@H]2CCC[C@H](c4ccc(OC)c(OC)c4)N2C3=O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL566894
Phase	Preclinical
Structure Type	MOL
InChI Key	XXLZOSHJTIIOHX-IFMALSPDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

435.6

MW (Da)

4.27

ALogP

HBA

HBD

45.2

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.2

IC50 1 meas. best 7.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Urotensin-2 receptor CHEMBL4921	Ki	8.2	8.2	6.3	1
Urotensin-2 receptor CHEMBL4921	IC50	7.85	7.85	14.0	1
Urotensin-2 receptor CHEMBL3764	Ki	7.19	6.93	64.0	3

Parameter	Value	Units	Species
F	35.0	%	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Urotensin-2 receptor	Ki	=	6.3	nM	8.2	Agonist activity at rat urotensin 2 receptor expressed in CHO cells assessed as ...	20043680
Urotensin-2 receptor	IC50	=	14.0	nM	7.85	Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assesse...	19731961
Urotensin-2 receptor	Ki	=	64.0	nM	7.19	Displacement of [125I]urotensin 2 from urotensin 2 receptor in human RMS13 cells...	19731961
Urotensin-2 receptor	Ki	=	64.0	nM	7.19	Binding affinity to human urotensin 2 receptor	20043680
Urotensin-2 receptor	Ki	=	390.0	nM	6.41	Agonist activity at human urotensin 2 expressed in CHO cells by FLIPR	20043680

PubMed	DOI	Target Context	# Activities
20043680	10.1021/jm901294u	Urotensin-2 receptor	3
19731961	10.1021/jm900683d	Urotensin-2 receptor	2
20043680	10.1021/jm901294u	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine