Compound Detail

CHEMBL143026

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COc1cc2nc3c(c(N)c2cc1OC)CCC(CNC(=O)c1ccc(C(F)(F)F)cc1)C3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL143026
Phase	Preclinical
Structure Type	MOL
InChI Key	FTEVEABUGCVYPW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

459.5

MW (Da)

4.39

ALogP

HBA

HBD

86.5

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 8.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1B adrenergic receptor CHEMBL232	Ki	8.05	8.05	8.9	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	7.72	7.72	19.1	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	7.07	7.07	85.1	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1B adrenergic receptor	Ki	=	8.913	nM	8.05	Binding affinity measured in CHO cells expressing human cloned Alpha-1B adrenerg...	14584940
Alpha-1D adrenergic receptor	Ki	=	19.05	nM	7.72	Binding affinity measured in CHO cells expressing human cloned Alpha-1D adrenerg...	14584940
Alpha-1A adrenergic receptor	Ki	=	85.11	nM	7.07	Binding affinity measured in CHO cells expressing human cloned Alpha-1A adrenerg...	14584940
Alpha-1A adrenergic receptor	Ki	=	85.11	nM	7.07	Binding affinity to adrenergic alpha1A receptor (unknown origin)	-
Alpha-1A adrenergic receptor	Ki	=	85.11	nM	7.07	Binding affinity to adrenergic alpha1A receptor (unknown origin)	-

PubMed	DOI	Target Context	# Activities
14584940	10.1021/jm030952q	Alpha-1A adrenergic receptor	2
14584940	10.1021/jm030952q	Alpha-1B adrenergic receptor	2
14584940	10.1021/jm030952q	Alpha-1D adrenergic receptor	2
-	10.1007/s00044-010-9379-1	Alpha-1A adrenergic receptor	2

Data from ChEMBL 36 via Core Engine