Compound Detail

CHEMBL4439658

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COc1ccccc1OCCNCC(CO)OC(c1ccccc1)c1ccccc1.O=C(O)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4439658
Phase	Preclinical
Structure Type	MOL
InChI Key	SPRLGQZCXCBSDY-UHFFFAOYSA-N
Parent Compound	CHEMBL4595078
Active Moiety	CHEMBL4595078

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

407.5

MW (Da)

3.83

ALogP

HBA

HBD

60.0

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.81

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	8.81	8.81	1.5	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	8.23	8.23	5.9	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	7.08	7.08	83.2	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	7.04	7.04	91.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	1.549	nM	8.81	Displacement of [3H]8-OH-DPAT from human cloned 5HT-1AR transfected in HeLa cell...	31112892
Alpha-1D adrenergic receptor	Ki	=	5.888	nM	8.23	Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1D expressed ...	31112892
Alpha-1A adrenergic receptor	Ki	=	83.18	nM	7.08	Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1A expressed ...	31112892
Alpha-1B adrenergic receptor	Ki	=	91.2	nM	7.04	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