Compound Detail

CHEMBL410826

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O=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL410826
Phase	Preclinical
Structure Type	MOL
InChI Key	SDFJEQNUYLCLFY-DYIAZFBVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

445.6

MW (Da)

5.07

ALogP

HBA

HBD

35.6

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	9.15	9.15	0.7	2
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	6.96	6.96	109.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	0.7	nM	9.15	Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus usin...	1652026
5-hydroxytryptamine receptor 1A	Ki	=	0.7079	nM	9.15	Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) r...	8568799
Adrenergic receptor alpha-1	Ki	=	109.0	nM	6.96	Binding affinity towards alpha-1 adrenergic receptor of rat frontal cortex using...	1652026

PubMed	DOI	Target Context	# Activities
1652026	10.1021/jm00112a043	5-hydroxytryptamine receptor 1A	1
1652026	10.1021/jm00112a043	Adrenergic receptor alpha-1	1
1652026	10.1021/jm00112a043	Serotonin 1a (5-HT1a) receptor/Adrenergic receptor alpha-1	1
8568799	10.1021/jm950410b	5-hydroxytryptamine receptor 1A	1

Data from ChEMBL 36 via Core Engine