Compound Detail

CHEMBL35226

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CCCN1CCC(COc2nc3ccccc3c3c2CCCN3)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL35226
Phase	Preclinical
Structure Type	MOL
InChI Key	UTMXFLLOSBJGIE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

339.5

MW (Da)

4.09

ALogP

HBA

HBD

37.4

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 9.25

Ki 1 meas. best 8.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 4 CHEMBL2183	IC50	9.25	9.25	0.6	1
5-hydroxytryptamine receptor 4 CHEMBL5017	Ki	8.54	8.54	2.9	1
5-hydroxytryptamine receptor 2B CHEMBL1833	IC50	6.7	6.7	200.0	1
Vasopressin V1b receptor CHEMBL2659	IC50	5.5	5.5	3200.0	1
D(2) dopamine receptor CHEMBL217	IC50	5.47	5.47	3400.0	1
5-hydroxytryptamine receptor 2C CHEMBL225	IC50	5.47	5.47	3400.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	IC50	5.3	5.3	5000.0	1
5-hydroxytryptamine receptor 1A CHEMBL3737	IC50	5.04	5.04	9100.0	1
Vasopressin V2 receptor CHEMBL3944	IC50	4.96	4.96	11000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 4	IC50	=	0.56	nM	9.25	Ability to displace [3H]GR-113808 from mouse 5-hydroxytryptamine 4 receptor in C...	12502367
5-hydroxytryptamine receptor 4	Ki	=	2.89	nM	8.54	Ability to displace [3H]GR-113808 from 5-hydroxytryptamine 4 receptor	12502367
5-hydroxytryptamine receptor 2B	IC50	=	200.0	nM	6.7	Ability to displace [3H]5-HT from 5-hydroxytryptamine 2B receptor	12502367
Vasopressin V1b receptor	IC50	=	3200.0	nM	5.5	Ability to displace [3H]AVP from vasopressin V1 receptor	12502367
5-hydroxytryptamine receptor 2C	IC50	=	3400.0	nM	5.47	Ability to displace [3H]mesulergine from 5-hydroxytryptamine 2C receptor	12502367
D(2) dopamine receptor	IC50	=	3400.0	nM	5.47	Ability to displace [3H]YM-0915 from Dopamine receptor D2	12502367
5-hydroxytryptamine receptor 2A	IC50	=	5000.0	nM	5.3	Ability to displace [3H]-ketanserin from 5-hydroxytryptamine 2A receptor	12502367
5-hydroxytryptamine receptor 1A	IC50	=	9100.0	nM	5.04	Ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor	12502367
Vasopressin V2 receptor	IC50	=	11000.0	nM	4.96	Ability to displace [3H]AVP from Vasopressin V2 receptor	12502367

PubMed	DOI	Target Context	# Activities
12502367	10.1021/jm020954v	Mus musculus	6
12502367	10.1021/jm020954v	5-hydroxytryptamine receptor 4	4
12502367	10.1021/jm020954v	5-hydroxytryptamine receptor 6	2
12502367	10.1021/jm020954v	5-hydroxytryptamine receptor 7	2
12502367	10.1021/jm020954v	Sodium-dependent serotonin transporter	2
12502367	10.1021/jm020954v	NON-PROTEIN TARGET	2
12502367	10.1021/jm020954v	Beta-2 adrenergic receptor	2
12502367	10.1021/jm020954v	Sodium-dependent dopamine transporter	2
12502367	10.1021/jm020954v	Histamine H1 receptor	2
12502367	10.1021/jm020954v	Histamine H2 receptor	2
12502367	10.1021/jm020954v	Beta-1 adrenergic receptor	2
12502367	10.1021/jm020954v	ADMET	1
12502367	10.1021/jm020954v	Vasopressin V2 receptor	1
12502367	10.1021/jm020954v	Vasopressin V1b receptor	1
12502367	10.1021/jm020954v	D(2) dopamine receptor	1
12502367	10.1021/jm020954v	D(1A) dopamine receptor	1
12502367	10.1021/jm020954v	5-hydroxytryptamine receptor 2C	1
12502367	10.1021/jm020954v	5-hydroxytryptamine receptor 2B	1
12502367	10.1021/jm020954v	5-hydroxytryptamine receptor 2A	1
12502367	10.1021/jm020954v	5-hydroxytryptamine receptor 1A	1

Data from ChEMBL 36 via Core Engine