Compound Detail

CHEMBL303339

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CN(C)[C@@H]1CCc2ccc3[nH]ccc3c2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL303339
Phase	Preclinical
Structure Type	MOL
InChI Key	HENBLLXAHPTGHX-LLVKDONJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

214.3

MW (Da)

2.59

ALogP

HBA

HBD

19.0

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 7.82

IC50 3 meas. best 7.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	7.82	7.82	15.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	7.82	7.71	15.0	2
D(2) dopamine receptor CHEMBL339	Ki	7.82	7.295	15.0	2
5-hydroxytryptamine receptor 1A CHEMBL273	IC50	7.51	7.51	31.0	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	6.64	6.64	228.0	1
D(3) dopamine receptor CHEMBL3138	Ki	6.57	6.57	270.0	1
D(2) dopamine receptor CHEMBL339	IC50	5.98	5.98	1050.0	1
D(1A) dopamine receptor CHEMBL265	IC50	4.69	4.69	20400.0	1

Parameter	Value	Units	Species
AUC	431.0	pM ml-1	Rattus norvegicus
AUC	848.0	pM ml-1	Rattus norvegicus
Cmax	712.0	min	-
Cmax	108.0	min	-
F	46.0	%	-
T1/2	1.5	%	Rattus norvegicus
Tmax	2.0	hr	-
Tmax	150.0	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	15.0	nM	7.82	In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A recept...	7783153
D(2) dopamine receptor	Ki	=	15.0	nM	7.82	Binding affinity rat Dopamine receptor D2 expressed in CHO-K1 cells by [3H]U-861...	7783153
5-hydroxytryptamine receptor 1D	Ki	=	15.0	nM	7.82	In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D recept...	7783153
5-hydroxytryptamine receptor 1A	Ki	=	25.0	nM	7.6	In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH...	8340910
5-hydroxytryptamine receptor 1A	IC50	=	31.0	nM	7.51	In vitro binding activity against 5-hydroxytryptamine 1A receptor from homogeniz...	2571729
D(2) dopamine receptor	Ki	=	170.0	nM	6.77	Displacement of [3H]spiperone from dopamine receptor D2	8340910
5-hydroxytryptamine receptor 1B	Ki	=	228.0	nM	6.64	In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D recept...	7783153
D(3) dopamine receptor	Ki	=	270.0	nM	6.57	In vitro binding affinity against cloned mammalian Dopamine receptor D3 expresse...	7783153
D(2) dopamine receptor	IC50	=	1050.0	nM	5.98	In vitro binding activity against dopamine receptor D2 from homogenized rat brai...	2571729
D(1A) dopamine receptor	IC50	=	20400.0	nM	4.69	In vitro binding activity against dopamine receptor D1 from homogenized rat brai...	2571729

PubMed	DOI	Target Context	# Activities
2571729	10.1021/jm00130a008	Rattus norvegicus	7
8340910	10.1021/jm00067a002	Rattus norvegicus	7
7783152	10.1021/jm00012a021	ADMET	5
7783152	10.1021/jm00012a021	Rattus norvegicus	3
2571729	10.1021/jm00130a008	D(2) dopamine receptor	1
2571729	10.1021/jm00130a008	D(1A) dopamine receptor	1
2571729	10.1021/jm00130a008	5-hydroxytryptamine receptor 1A	1
7783153	10.1021/jm00012a022	5-hydroxytryptamine receptor 1A	1
7783153	10.1021/jm00012a022	D(2) dopamine receptor	1
7783153	10.1021/jm00012a022	D(3) dopamine receptor	1
7783153	10.1021/jm00012a022	5-hydroxytryptamine receptor 1D	1
7783153	10.1021/jm00012a022	5-hydroxytryptamine receptor 1B	1
8340910	10.1021/jm00067a002	D(2) dopamine receptor	1
8340910	10.1021/jm00067a002	5-hydroxytryptamine receptor 1A	1
7783152	10.1021/jm00012a021	Unchecked	1

Data from ChEMBL 36 via Core Engine