Compound Detail

CHEMBL4580335

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O=C(O)C(=O)O.c1ccc(OCCNCC[C@H]2CO[C@H](C(c3ccccc3)c3ccccc3)O2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4580335
Phase	Preclinical
Structure Type	MOL
InChI Key	SMTHAYXZDACJAQ-YLQNXEDKSA-N
Parent Compound	CHEMBL4597359
Active Moiety	CHEMBL4597359

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

403.5

MW (Da)

4.62

ALogP

HBA

HBD

39.7

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.24	7.24	57.5	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	7.05	7.05	89.1	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	7.02	7.02	95.5	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	6.78	6.78	166.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	57.54	nM	7.24	Displacement of [3H]8-OH-DPAT from human cloned 5HT-1AR transfected in HeLa cell...	31112892
Alpha-1A adrenergic receptor	Ki	=	89.13	nM	7.05	Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1A expressed ...	31112892
Alpha-1D adrenergic receptor	Ki	=	95.5	nM	7.02	Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1D expressed ...	31112892
Alpha-1B adrenergic receptor	Ki	=	165.96	nM	6.78	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	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