Compound Detail

CHEMBL1946778

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.c1ccc(OCCNCC2CCC(c3ccccc3)(c3ccccc3)O2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1946778
Phase	Preclinical
Structure Type	MOL
InChI Key	NAPWALZTNSJDEL-UHFFFAOYSA-N
Parent Compound	CHEMBL1962753
Active Moiety	CHEMBL1962753

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

373.5

MW (Da)

4.78

ALogP

HBA

HBD

30.5

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	8.7	8.7	2.0	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	7.5	7.5	31.6	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	7.27	7.27	53.7	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	6.91	6.91	123.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	1.995	nM	8.7	Displacement of [3H]-OH-DPAT from human recombinant 5HT1A receptor expressed in ...	22145629
Alpha-1D adrenergic receptor	Ki	=	31.62	nM	7.5	Displacement of [3H]prazosin from human recombinant Alpha-1D adrenoceptor expres...	22145629
Alpha-1A adrenergic receptor	Ki	=	53.7	nM	7.27	Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor express...	22145629
Alpha-1B adrenergic receptor	Ki	=	123.03	nM	6.91	Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor express...	22145629

PubMed	DOI	Target Context	# Activities
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
22145629	10.1021/jm200421e	5-hydroxytryptamine receptor 1A	2

Data from ChEMBL 36 via Core Engine