Compound Detail

CHEMBL4582160

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O=C(O)C(=O)O.c1ccc(OCCNCC2CCOC(c3ccccc3)(c3ccccc3)O2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4582160
Phase	Preclinical
Structure Type	MOL
InChI Key	PWAXMHLVXAJVJW-UHFFFAOYSA-N
Parent Compound	CHEMBL4595563
Active Moiety	CHEMBL4595563

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

389.5

MW (Da)

4.36

ALogP

HBA

HBD

39.7

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.73

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	8.73	8.73	1.9	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	8.3	8.3	5.0	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	7.41	7.41	38.9	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	7.25	7.25	56.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	1.862	nM	8.73	Displacement of [3H]8-OH-DPAT from human cloned 5HT-1AR transfected in HeLa cell...	31112892
Alpha-1D adrenergic receptor	Ki	=	5.012	nM	8.3	Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1D expressed ...	31112892
Alpha-1A adrenergic receptor	Ki	=	38.9	nM	7.41	Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1A expressed ...	31112892
Alpha-1B adrenergic receptor	Ki	=	56.23	nM	7.25	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