Compound Detail

CHEMBL4544457

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O=C(O)C(=O)O.c1ccc(OCCNCC2COC(c3ccccc3)(c3ccccc3)OC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4544457
Phase	Preclinical
Structure Type	MOL
InChI Key	QIBINRXSNISEHN-UHFFFAOYSA-N
Parent Compound	CHEMBL4598345
Active Moiety	CHEMBL4598345

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

389.5

MW (Da)

4.22

ALogP

HBA

HBD

39.7

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.63

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.63	7.63	23.4	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	6.75	6.75	177.8	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	6.55	6.55	281.8	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	6.54	6.54	288.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	23.44	nM	7.63	Displacement of [3H]8-OH-DPAT from human cloned 5HT-1AR transfected in HeLa cell...	31112892
Alpha-1D adrenergic receptor	Ki	=	177.83	nM	6.75	Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1D expressed ...	31112892
Alpha-1B adrenergic receptor	Ki	=	281.84	nM	6.55	Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1B expressed ...	31112892
Alpha-1A adrenergic receptor	Ki	=	288.4	nM	6.54	Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1A expressed ...	31112892

PubMed	DOI	Target Context	# Activities
31112892	10.1016/j.ejmech.2019.05.024	5-hydroxytryptamine receptor 1A	3
31112892	10.1016/j.ejmech.2019.05.024	Alpha-1A adrenergic receptor	2
31112892	10.1016/j.ejmech.2019.05.024	Alpha-1B adrenergic receptor	2
31112892	10.1016/j.ejmech.2019.05.024	Alpha-1D adrenergic receptor	2

Data from ChEMBL 36 via Core Engine