Compound Detail

CHEMBL313424

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Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCN4CCOC4=O)CC2)cn3-c2ccc(F)cc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL313424
Phase	Preclinical
Structure Type	MOL
InChI Key	KNLXBMUXNMBWBW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

488.6

MW (Da)

4.20

ALogP

HBA

HBD

68.4

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 11 meas. best 9.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1A adrenergic receptor CHEMBL4892	Ki	9.21	9.21	0.6	1
Alpha-1B adrenergic receptor CHEMBL3122	Ki	8.49	8.49	3.2	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	8.28	8.28	5.3	1
Alpha-1D adrenergic receptor CHEMBL326	Ki	8.1	8.1	7.9	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.6	7.6	25.0	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	6.32	6.32	480.0	1
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	6.3	6.3	500.0	1
D(2) dopamine receptor CHEMBL339	Ki	5.64	5.64	2300.0	1
D(3) dopamine receptor CHEMBL234	Ki	5.51	5.51	3100.0	1
D(1A) dopamine receptor CHEMBL265	Ki	5.35	5.35	4500.0	1
D(4) dopamine receptor CHEMBL219	Ki	5.31	5.31	4900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1A adrenergic receptor	Ki	=	0.62	nM	9.21	Displacement of [3H]prazosin (0.3 nM) from bovine Alpha-1A adrenergic receptor e...	12519065
Alpha-1B adrenergic receptor	Ki	=	3.2	nM	8.49	Displacement of [3H]prazosin (0.5 nM) from hamster Alpha-1B adrenergic receptor ...	12519065
Adrenergic receptor alpha-1	Ki	=	5.3	nM	8.28	Ability to displace [3H]prazosin (0.25 nM) from whole brain of rat alpha-1 adren...	12519065
Alpha-1D adrenergic receptor	Ki	=	7.9	nM	8.1	Displacement of [3H]prazosin (0.3 nM) from rat Alpha-1D adrenergic receptor expr...	12519065
5-hydroxytryptamine receptor 1A	Ki	=	25.0	nM	7.6	Ability to displace [3H]5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptami...	12519065
5-hydroxytryptamine receptor 1B	Ki	=	480.0	nM	6.32	Ability to displace [3H]5-CT (1.5 nM) from HeLa cells of human 5-hydroxytryptami...	12519065
5-hydroxytryptamine receptor 2A	Ki	=	500.0	nM	6.3	Displacement of [3H]ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytrypta...	12519065
D(2) dopamine receptor	Ki	=	2300.0	nM	5.64	Displacement of [3H]spiperone (0.5 nM) from rat corpus striatum dopamine D2 rece...	12519065
D(3) dopamine receptor	Ki	=	3100.0	nM	5.51	Ability to displace [3H]spiperone (0.3 nM) from CHO cells of human Dopamine rece...	12519065
D(1A) dopamine receptor	Ki	=	4500.0	nM	5.35	Ability to displace [3H]-SCH- 23390 (0.2 nM) from corpus striatum of rat Dopamin...	12519065
D(4) dopamine receptor	Ki	=	4900.0	nM	5.31	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