Compound Detail

CHEMBL328940

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Cn1ncc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL328940
Phase	Preclinical
Structure Type	MOL
InChI Key	WOYBCGRCOVCAFT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

487.6

MW (Da)

3.77

ALogP

HBA

HBD

71.2

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 8.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	8.77	8.77	1.7	1
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	7.37	7.37	43.0	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	7.17	7.17	67.0	1
5-hydroxytryptamine receptor 2C CHEMBL324	Ki	7.14	7.14	73.0	1
D(2) dopamine receptor CHEMBL339	Ki	7.07	7.07	86.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	6.54	6.54	290.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adrenergic receptor alpha-1	Ki	=	1.7	nM	8.77	Ability to displace [3H]prazosin (0.25 nM) from whole brain of rat alpha-1 adren...	12519065
5-hydroxytryptamine receptor 2A	Ki	=	43.0	nM	7.37	Displacement of [3H]ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytrypta...	12519065
5-hydroxytryptamine receptor 1B	Ki	=	67.0	nM	7.17	Ability to displace [3H]5-CT (1.5 nM) from HeLa cells of human 5-hydroxytryptami...	12519065
5-hydroxytryptamine receptor 2C	Ki	=	73.0	nM	7.14	Displacement of [3H]mesulergine (0.5 nM) from rat 5-hydroxytryptamine 2C recepto...	12519065
D(2) dopamine receptor	Ki	=	86.0	nM	7.07	Displacement of [3H]spiperone (0.5 nM) from rat corpus striatum dopamine D2 rece...	12519065
5-hydroxytryptamine receptor 1A	Ki	=	290.0	nM	6.54	Ability to displace [3H]5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptami...	12519065

PubMed	DOI	Target Context	# Activities
12519065	10.1021/jm020938y	Adrenergic receptor alpha-1	1
12519065	10.1021/jm020938y	D(2) dopamine receptor	1
12519065	10.1021/jm020938y	5-hydroxytryptamine receptor 1A	1
12519065	10.1021/jm020938y	5-hydroxytryptamine receptor 1B	1
12519065	10.1021/jm020938y	5-hydroxytryptamine receptor 2A	1
12519065	10.1021/jm020938y	5-hydroxytryptamine receptor 2C	1

Data from ChEMBL 36 via Core Engine