Compound Detail

CHEMBL288244

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O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3cccs3)n2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL288244
Phase	Preclinical
Structure Type	MOL
InChI Key	ADGCARVTPQCUGH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

478.4

MW (Da)

5.85

ALogP

HBA

HBD

45.2

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.91

EC50 1 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	8.91	8.91	1.2	1
5-hydroxytryptamine receptor 1A CHEMBL214	EC50	7.92	7.92	12.0	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	6.72	6.72	190.6	1
D(2) dopamine receptor CHEMBL339	Ki	6.34	6.34	457.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	1.23	nM	8.91	Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H...	10229633
5-hydroxytryptamine receptor 1A	EC50	=	12.02	nM	7.92	In vitro effective concentration required to inhibit forskolin-stimulated cAMP l...	10229633
Adrenergic receptor alpha-1	Ki	=	190.55	nM	6.72	Binding affinity towards Alpha-1 adrenergic receptor using prazosin as a radioli...	10229633
D(2) dopamine receptor	Ki	=	457.09	nM	6.34	Binding affinity towards Dopamine receptor D2 in rat striatum using YM-09151-2 a...	10229633

PubMed	DOI	Target Context	# Activities
10229633	10.1021/jm9806906	Rattus norvegicus	3
10229633	10.1021/jm9806906	5-hydroxytryptamine receptor 1A	2
10229633	10.1021/jm9806906	D(2) dopamine receptor	1
10229633	10.1021/jm9806906	Adrenergic receptor alpha-1	1

Data from ChEMBL 36 via Core Engine