Compound Detail

CHEMBL352107

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CN1CCN(c2ccc3c(n2)-c2ccccc2C3)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL352107
Phase	Preclinical
Structure Type	MOL
InChI Key	JUPOMVKEXZPGAN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

265.4

MW (Da)

2.40

ALogP

HBA

HBD

19.4

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 7.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serotonin 3 (5-HT3) receptor CHEMBL2094116	Ki	7.85	7.85	14.0	2
Sodium-dependent serotonin transporter CHEMBL313	Ki	7.23	7.23	59.0	1
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	5.58	5.58	2600.0	1
5-hydroxytryptamine receptor 1B CHEMBL3459	Ki	5.42	5.42	3800.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	5.24	5.24	5700.0	1
5-hydroxytryptamine receptor 2C CHEMBL324	Ki	4.8	4.8	16000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serotonin 3 (5-HT3) receptor	Ki	=	14.0	nM	7.85	Ability to displace [3H]granisetron specifically bound to 5-hydroxytryptamine 3 ...	9513601
Serotonin 3 (5-HT3) receptor	Ki	=	14.13	nM	7.85	Binding affinity at 5-hydroxytryptamine 3 receptor in rat cortical membrane by [...	9513601
Sodium-dependent serotonin transporter	Ki	=	59.0	nM	7.23	Ability to displace [3H]paroxetine bound to Serotonin transporter receptor in ra...	9513601
5-hydroxytryptamine receptor 2A	Ki	=	2600.0	nM	5.58	Ability to displace [3H]ketanserin bound to 5-hydroxytryptamine 2A receptor in r...	9513601
5-hydroxytryptamine receptor 1B	Ki	=	3800.0	nM	5.42	Ability to displace [3H]5-HT bound to 5-hydroxytryptamine 1B receptor in rat str...	9513601
5-hydroxytryptamine receptor 1A	Ki	=	5700.0	nM	5.24	Ability to displace [3H]- -OH-DPAT bound to 5-hydroxytryptamine 1A receptor in r...	9513601
5-hydroxytryptamine receptor 2C	Ki	=	16000.0	nM	4.8	Ability to displace [3H]mesulergine bound to 5-hydroxytryptamine 2C receptor in ...	9513601

PubMed	DOI	Target Context	# Activities
9513601	10.1021/jm970645i	Unchecked	5
9513601	10.1021/jm970645i	Serotonin 3 (5-HT3) receptor	2
9513601	10.1021/jm970645i	5-hydroxytryptamine receptor 1A	1
9513601	10.1021/jm970645i	5-hydroxytryptamine receptor 1B	1
9513601	10.1021/jm970645i	5-hydroxytryptamine receptor 2A	1
9513601	10.1021/jm970645i	5-hydroxytryptamine receptor 2C	1
9513601	10.1021/jm970645i	Sodium-dependent serotonin transporter	1

Data from ChEMBL 36 via Core Engine