Compound Detail

CHEMBL4551941

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4551941
Phase	Preclinical
Structure Type	MOL
InChI Key	JLDHKWRQWBBSLH-QAVRJCAVSA-N
Parent Compound	CHEMBL4594653
Active Moiety	CHEMBL4594653

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 7.81

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.81	7.81	15.5	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	7.8	7.8	15.8	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	7.51	7.51	30.9	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	7.22	7.22	60.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	15.49	nM	7.81	Displacement of [3H]8-OH-DPAT from human cloned 5HT-1AR transfected in HeLa cell...	31112892
Alpha-1D adrenergic receptor	Ki	=	15.85	nM	7.8	Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1D expressed ...	31112892
Alpha-1B adrenergic receptor	Ki	=	30.9	nM	7.51	Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1B expressed ...	31112892
Alpha-1A adrenergic receptor	Ki	=	60.26	nM	7.22	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