Compound Detail

CHEMBL1946785

Enter ChEMBL ID:

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

O=C(O)C(=O)O.O[C@@H]1[C@@H](CNCCOc2ccccc2)CCC1(c1ccccc1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1946785
Phase	Preclinical
Structure Type	MOL
InChI Key	VYYYSJHLVDYGHH-UPWLLONGSA-N
Parent Compound	CHEMBL1962872
Active Moiety	CHEMBL1962872

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

387.5

MW (Da)

4.41

ALogP

HBA

HBD

41.5

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	8.02	8.02	9.6	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	7.03	7.03	93.3	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	6.54	6.54	288.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	9.55	nM	8.02	Displacement of [3H]-OH-DPAT from human recombinant 5HT1A receptor expressed in ...	22145629
Alpha-1D adrenergic receptor	Ki	=	93.33	nM	7.03	Displacement of [3H]prazosin from human recombinant Alpha-1D adrenoceptor expres...	22145629
Alpha-1B adrenergic receptor	Ki	=	288.4	nM	6.54	Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor express...	22145629

PubMed	DOI	Target Context	# Activities
22145629	10.1021/jm200421e	5-hydroxytryptamine receptor 1A	3
22145629	10.1021/jm200421e	Alpha-1A adrenergic receptor	2
22145629	10.1021/jm200421e	Alpha-1B adrenergic receptor	2
22145629	10.1021/jm200421e	Alpha-1D adrenergic receptor	2

Data from ChEMBL 36 via Core Engine