Compound Detail

CHEMBL97333

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CN1CCC(CCN2CCC(c3cn(-c4ccc(F)cc4)c4ccc(-c5ncn(C)n5)cc34)CC2)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL97333
Phase	Preclinical
Structure Type	MOL
InChI Key	NLEVDCFBQNJLSW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

500.6

MW (Da)

4.61

ALogP

HBA

HBD

59.2

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 10 meas. best 8.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1A adrenergic receptor CHEMBL4892	Ki	8.66	8.66	2.2	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	8.2	8.2	6.3	1
Alpha-1B adrenergic receptor CHEMBL3122	Ki	8.06	8.06	8.8	1
Alpha-1D adrenergic receptor CHEMBL326	Ki	7.82	7.82	15.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.19	7.19	64.0	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	7.0	7.0	100.0	1
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	6.5	6.5	320.0	1
D(2) dopamine receptor CHEMBL339	Ki	6.27	6.27	540.0	1
D(1A) dopamine receptor CHEMBL265	Ki	5.25	5.25	5600.0	1
D(4) dopamine receptor CHEMBL219	Ki	5.14	5.14	7200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1A adrenergic receptor	Ki	=	2.2	nM	8.66	Displacement of [3H]prazosin (0.3 nM) from bovine Alpha-1A adrenergic receptor e...	12519065
Adrenergic receptor alpha-1	Ki	=	6.3	nM	8.2	Ability to displace [3H]prazosin (0.25 nM) from whole brain of rat alpha-1 adren...	12519065
Alpha-1B adrenergic receptor	Ki	=	8.8	nM	8.06	Displacement of [3H]prazosin (0.5 nM) from hamster Alpha-1B adrenergic receptor ...	12519065
Alpha-1D adrenergic receptor	Ki	=	15.0	nM	7.82	Displacement of [3H]prazosin (0.3 nM) from rat Alpha-1D adrenergic receptor expr...	12519065
5-hydroxytryptamine receptor 1A	Ki	=	64.0	nM	7.19	Ability to displace [3H]5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptami...	12519065
5-hydroxytryptamine receptor 1B	Ki	=	100.0	nM	7.0	Ability to displace [3H]5-CT (1.5 nM) from HeLa cells of human 5-hydroxytryptami...	12519065
5-hydroxytryptamine receptor 2A	Ki	=	320.0	nM	6.5	Displacement of [3H]ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytrypta...	12519065
D(2) dopamine receptor	Ki	=	540.0	nM	6.27	Displacement of [3H]spiperone (0.5 nM) from rat corpus striatum dopamine D2 rece...	12519065
D(1A) dopamine receptor	Ki	=	5600.0	nM	5.25	Ability to displace [3H]-SCH- 23390 (0.2 nM) from corpus striatum of rat Dopamin...	12519065
D(4) dopamine receptor	Ki	=	7200.0	nM	5.14	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