Compound Detail

CHEMBL1255085

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Oc1cccc(O)c1OCCNCCOc1ccccc1OCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1255085
Phase	Preclinical
Structure Type	MOL
InChI Key	ADSQCTGZHJXUFN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

395.5

MW (Da)

3.72

ALogP

HBA

HBD

80.2

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1A adrenergic receptor CHEMBL229	Ki	8.3	8.3	5.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.9	7.9	12.6	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	7.82	7.82	15.1	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	7.0	7.0	100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1A adrenergic receptor	Ki	=	5.012	nM	8.3	Displacement of [3H]prazosin from human adrenergic alpha1A expressed in CHO cell...	20801662
5-hydroxytryptamine receptor 1A	Ki	=	12.59	nM	7.9	Displacement of [3H]8-OH-DPAT from human adrenergic 5HT1A expressed in human HeL...	20801662
Alpha-1D adrenergic receptor	Ki	=	15.14	nM	7.82	Displacement of [3H]prazosin from human adrenergic Alpha-1D expressed in CHO cel...	20801662
Alpha-1B adrenergic receptor	Ki	=	100.0	nM	7.0	Displacement of [3H]prazosin from human adrenergic Alpha-1B expressed in CHO cel...	20801662

PubMed	DOI	Target Context	# Activities
20801662	10.1016/j.bmc.2010.08.002	Alpha-1A adrenergic receptor	2
20801662	10.1016/j.bmc.2010.08.002	Alpha-1B adrenergic receptor	2
20801662	10.1016/j.bmc.2010.08.002	Alpha-1D adrenergic receptor	2
20801662	10.1016/j.bmc.2010.08.002	5-hydroxytryptamine receptor 1A	1

Data from ChEMBL 36 via Core Engine