Compound Detail

CHEMBL95175

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O=C1OCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncccn4)cc23)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL95175
Phase	Preclinical
Structure Type	MOL
InChI Key	VROFQJNNYWWTGM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

485.6

MW (Da)

4.86

ALogP

HBA

HBD

63.5

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 11 meas. best 9.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1A adrenergic receptor CHEMBL4892	Ki	9.25	9.25	0.6	1
Alpha-1B adrenergic receptor CHEMBL3122	Ki	8.74	8.74	1.8	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	7.85	7.85	14.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.33	7.33	47.0	1
Alpha-1D adrenergic receptor CHEMBL326	Ki	7.28	7.28	52.0	1
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	6.58	6.58	260.0	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	6.44	6.44	360.0	1
D(2) dopamine receptor CHEMBL339	Ki	6.4	6.4	400.0	1
D(1A) dopamine receptor CHEMBL265	Ki	5.75	5.75	1800.0	1
D(3) dopamine receptor CHEMBL234	Ki	5.55	5.55	2800.0	1
D(4) dopamine receptor CHEMBL219	Ki	5.12	5.12	7500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1A adrenergic receptor	Ki	=	0.56	nM	9.25	Displacement of [3H]prazosin (0.3 nM) from bovine Alpha-1A adrenergic receptor e...	12519065
Alpha-1B adrenergic receptor	Ki	=	1.8	nM	8.74	Displacement of [3H]prazosin (0.5 nM) from hamster Alpha-1B adrenergic receptor ...	12519065
Adrenergic receptor alpha-1	Ki	=	14.0	nM	7.85	Ability to displace [3H]prazosin (0.25 nM) from whole brain of rat alpha-1 adren...	12519065
5-hydroxytryptamine receptor 1A	Ki	=	47.0	nM	7.33	Ability to displace [3H]5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptami...	12519065
Alpha-1D adrenergic receptor	Ki	=	52.0	nM	7.28	Displacement of [3H]prazosin (0.3 nM) from rat Alpha-1D adrenergic receptor expr...	12519065
5-hydroxytryptamine receptor 2A	Ki	=	260.0	nM	6.58	Displacement of [3H]ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytrypta...	12519065
5-hydroxytryptamine receptor 1B	Ki	=	360.0	nM	6.44	Ability to displace [3H]5-CT (1.5 nM) from HeLa cells of human 5-hydroxytryptami...	12519065
D(2) dopamine receptor	Ki	=	400.0	nM	6.4	Displacement of [3H]spiperone (0.5 nM) from rat corpus striatum dopamine D2 rece...	12519065
D(1A) dopamine receptor	Ki	=	1800.0	nM	5.75	Ability to displace [3H]-SCH- 23390 (0.2 nM) from corpus striatum of rat Dopamin...	12519065
D(3) dopamine receptor	Ki	=	2800.0	nM	5.55	Ability to displace [3H]spiperone (0.3 nM) from CHO cells of human Dopamine rece...	12519065
D(4) dopamine receptor	Ki	=	7500.0	nM	5.12	Displacement of [3H]-YM-09151-2 (0.06 nM) from human Dopamine receptor D4 expres...	12519065

PubMed	DOI	Target Context	# Activities
12519065	10.1021/jm020938y	Adrenergic receptor alpha-1	1
12519065	10.1021/jm020938y	Alpha-1A adrenergic receptor	1
12519065	10.1021/jm020938y	Alpha-1B adrenergic receptor	1
12519065	10.1021/jm020938y	Alpha-1D adrenergic receptor	1
12519065	10.1021/jm020938y	D(1A) dopamine receptor	1
12519065	10.1021/jm020938y	D(2) dopamine receptor	1
12519065	10.1021/jm020938y	D(3) dopamine receptor	1
12519065	10.1021/jm020938y	D(4) 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