Compound Detail

CHEMBL4526865

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4526865
Phase	Preclinical
Structure Type	MOL
InChI Key	OWCHNBFFLPYCAL-IINJVQNMSA-N
Parent Compound	CHEMBL4595671
Active Moiety	CHEMBL4595671

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 8.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	8.5	8.5	3.2	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	8.36	8.36	4.4	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	7.43	7.43	37.1	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	6.01	6.01	977.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	3.162	nM	8.5	Displacement of [3H]8-OH-DPAT from human cloned 5HT-1AR transfected in HeLa cell...	31112892
Alpha-1D adrenergic receptor	Ki	=	4.365	nM	8.36	Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1D expressed ...	31112892
Alpha-1B adrenergic receptor	Ki	=	37.15	nM	7.43	Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1B expressed ...	31112892
Alpha-1A adrenergic receptor	Ki	=	977.24	nM	6.01	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