Compound Detail

CHEMBL295662

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Cc1ccc(C(=O)N2CCC(F)(CNCc3cccc(N(C)C)n3)CC2)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL295662
Phase	Preclinical
Structure Type	MOL
InChI Key	ZVOKHVDANBFMRT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.9

MW (Da)

3.84

ALogP

HBA

HBD

48.5

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.57

EC50 1 meas. best 8.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	9.57	9.57	0.3	1
5-hydroxytryptamine receptor 1A CHEMBL214	EC50	8.24	8.24	5.8	1
D(2) dopamine receptor CHEMBL339	Ki	6.89	6.89	128.8	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	6.86	6.86	138.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	0.2692	nM	9.57	Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H...	10229633
5-hydroxytryptamine receptor 1A	EC50	=	5.754	nM	8.24	In vitro effective concentration required to inhibit forskolin-stimulated cAMP l...	10229633
D(2) dopamine receptor	Ki	=	128.82	nM	6.89	Binding affinity towards Dopamine receptor D2 in rat striatum using YM-09151-2 a...	10229633
Adrenergic receptor alpha-1	Ki	=	138.04	nM	6.86	Binding affinity towards Alpha-1 adrenergic receptor using prazosin as a radioli...	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