Compound Detail

CHEMBL44118

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CNc1cccc(CNCC2(F)CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL44118
Phase	Preclinical
Structure Type	MOL
InChI Key	NDYWHACDLHAKHK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

425.3

MW (Da)

4.16

ALogP

HBA

HBD

57.3

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.67

EC50 1 meas. best 8.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	9.67	9.67	0.2	1
5-hydroxytryptamine receptor 1A CHEMBL214	EC50	8.18	8.18	6.6	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	6.92	6.92	120.2	1
D(2) dopamine receptor CHEMBL339	Ki	6.4	6.4	398.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	0.2138	nM	9.67	Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H...	10229633
5-hydroxytryptamine receptor 1A	EC50	=	6.607	nM	8.18	In vitro effective concentration required to inhibit forskolin-stimulated cAMP l...	10229633
Adrenergic receptor alpha-1	Ki	=	120.23	nM	6.92	Binding affinity towards Alpha-1 adrenergic receptor using prazosin as a radioli...	10229633
D(2) dopamine receptor	Ki	=	398.11	nM	6.4	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