Compound Detail

CHEMBL4579802

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COc1ccccc1OCCNCC[C@@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1.O=C(O)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4579802
Phase	Preclinical
Structure Type	MOL
InChI Key	JLDHKWRQWBBSLH-VFFVIGNKSA-N
Parent Compound	CHEMBL4595447
Active Moiety	CHEMBL4595447

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

433.6

MW (Da)

4.63

ALogP

HBA

HBD

49.0

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1D adrenergic receptor CHEMBL223	Ki	7.78	7.78	16.6	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.59	7.59	25.7	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	7.3	7.3	50.1	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	7.19	7.19	64.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1D adrenergic receptor	Ki	=	16.6	nM	7.78	Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1D expressed ...	31112892
5-hydroxytryptamine receptor 1A	Ki	=	25.7	nM	7.59	Displacement of [3H]8-OH-DPAT from human cloned 5HT-1AR transfected in HeLa cell...	31112892
Alpha-1A adrenergic receptor	Ki	=	50.12	nM	7.3	Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1A expressed ...	31112892
Alpha-1B adrenergic receptor	Ki	=	64.57	nM	7.19	Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1B 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