Compound Detail

CHEMBL93923

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Cn1ccc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL93923
Phase	Preclinical
Structure Type	MOL
InChI Key	DVICNJMXCZEIQX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

486.6

MW (Da)

4.37

ALogP

HBA

HBD

58.3

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 11 meas. best 9.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1A adrenergic receptor CHEMBL4892	Ki	9.31	9.31	0.5	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	8.43	8.43	3.7	1
Alpha-1B adrenergic receptor CHEMBL3122	Ki	8.4	8.4	4.0	1
Alpha-1D adrenergic receptor CHEMBL326	Ki	8.32	8.32	4.8	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.48	7.48	33.0	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	6.96	6.96	110.0	1
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	6.85	6.85	140.0	1
5-hydroxytryptamine receptor 2C CHEMBL324	Ki	6.48	6.48	330.0	1
D(2) dopamine receptor CHEMBL339	Ki	6.31	6.31	490.0	1
D(3) dopamine receptor CHEMBL234	Ki	5.68	5.68	2100.0	1
D(4) dopamine receptor CHEMBL219	Ki	5.19	5.19	6400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1A adrenergic receptor	Ki	=	0.49	nM	9.31	Displacement of [3H]prazosin (0.3 nM) from bovine Alpha-1A adrenergic receptor e...	12519065
Adrenergic receptor alpha-1	Ki	=	3.7	nM	8.43	Ability to displace [3H]prazosin (0.25 nM) from whole brain of rat alpha-1 adren...	12519065
Alpha-1B adrenergic receptor	Ki	=	4.0	nM	8.4	Displacement of [3H]prazosin (0.5 nM) from hamster Alpha-1B adrenergic receptor ...	12519065
Alpha-1D adrenergic receptor	Ki	=	4.8	nM	8.32	Displacement of [3H]prazosin (0.3 nM) from rat Alpha-1D adrenergic receptor expr...	12519065
5-hydroxytryptamine receptor 1A	Ki	=	33.0	nM	7.48	Ability to displace [3H]5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptami...	12519065
5-hydroxytryptamine receptor 1B	Ki	=	110.0	nM	6.96	Ability to displace [3H]5-CT (1.5 nM) from HeLa cells of human 5-hydroxytryptami...	12519065
5-hydroxytryptamine receptor 2A	Ki	=	140.0	nM	6.85	Displacement of [3H]ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytrypta...	12519065
5-hydroxytryptamine receptor 2C	Ki	=	330.0	nM	6.48	Displacement of [3H]mesulergine (0.5 nM) from rat 5-hydroxytryptamine 2C recepto...	12519065
D(2) dopamine receptor	Ki	=	490.0	nM	6.31	Displacement of [3H]spiperone (0.5 nM) from rat corpus striatum dopamine D2 rece...	12519065
D(3) dopamine receptor	Ki	=	2100.0	nM	5.68	Ability to displace [3H]spiperone (0.3 nM) from CHO cells of human Dopamine rece...	12519065
D(4) dopamine receptor	Ki	=	6400.0	nM	5.19	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