Compound Detail

CHEMBL4570387

Enter ChEMBL ID:

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

COc1ccccc1OCCNC[C@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1.O=C(O)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4570387
Phase	Preclinical
Structure Type	MOL
InChI Key	OWCHNBFFLPYCAL-QHTHEMFPSA-N
Parent Compound	CHEMBL4598207
Active Moiety	CHEMBL4598207

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

419.5

MW (Da)

4.24

ALogP

HBA

HBD

49.0

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	8.7	8.7	2.0	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	8.15	8.15	7.1	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	7.56	7.56	27.5	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	7.51	7.51	30.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	1.995	nM	8.7	Displacement of [3H]8-OH-DPAT from human cloned 5HT-1AR transfected in HeLa cell...	31112892
Alpha-1D adrenergic receptor	Ki	=	7.079	nM	8.15	Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1D expressed ...	31112892
Alpha-1B adrenergic receptor	Ki	=	27.54	nM	7.56	Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1B expressed ...	31112892
Alpha-1A adrenergic receptor	Ki	=	30.9	nM	7.51	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	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
31112892	10.1016/j.ejmech.2019.05.024	5-hydroxytryptamine receptor 1A	1

Data from ChEMBL 36 via Core Engine