Compound Detail

CHEMBL300100

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O[C@@H]1c2ccc(F)cc2C[C@H]1N1CCN(c2cccc3c2OCCO3)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL300100
Phase	Preclinical
Structure Type	MOL
InChI Key	HVYKQLWDJZYOQY-UYAOXDASSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

370.4

MW (Da)

2.38

ALogP

HBA

HBD

45.2

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 9.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	9.2	8.9225	0.6	4
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	6.15	6.15	708.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	0.631	nM	9.2	Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8...	11754589
5-hydroxytryptamine receptor 1A	Ki	=	1.259	nM	8.9	Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8...	11754589
5-hydroxytryptamine receptor 1A	Ki	=	1.259	nM	8.9	Binding affinity to human recombinant 5HT1A receptor	22533875
5-hydroxytryptamine receptor 1A	Ki	=	2.042	nM	8.69	Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8...	11754589
Adrenergic receptor alpha-1	Ki	=	707.95	nM	6.15	Binding affinity at Alpha-1 adrenergic receptor by inhibition of [3H]-prazosin b...	11754589

PubMed	DOI	Target Context	# Activities
11754589	10.1021/jm010975+	5-hydroxytryptamine receptor 1A	5
11754589	10.1021/jm010975+	Adrenergic receptor alpha-1	1
11754589	10.1021/jm010975+	ADMET	1
11754589	10.1021/jm010975+	Unchecked	1
22533875	10.1021/jm300343m	5-hydroxytryptamine receptor 1A	1

Data from ChEMBL 36 via Core Engine