Compound Detail

CHEMBL318901

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Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCn4c(=O)[nH]c5ccccc5c4=O)CC2)cn3-c2ccc(F)cc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL318901
Phase	Preclinical
Structure Type	MOL
InChI Key	SQHPLCBBYWXCOO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

563.6

MW (Da)

4.45

ALogP

HBA

HBD

93.7

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C32H30FN7O2
MW	563.64
Aromatic Rings	6
Heavy Atoms	42
NP-Likeness	-1.30

Activity Summary

Ki 12 meas. best 9.41

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1B adrenergic receptor CHEMBL3122	Ki	9.41	9.41	0.4	1
Alpha-1A adrenergic receptor CHEMBL4892	Ki	8.89	8.89	1.3	1
Alpha-1D adrenergic receptor CHEMBL326	Ki	8.51	8.51	3.1	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	7.89	7.89	13.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.26	7.26	55.0	1
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	7.22	7.22	60.0	1
D(2) dopamine receptor CHEMBL339	Ki	6.43	6.43	370.0	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	6.25	6.25	560.0	1
D(3) dopamine receptor CHEMBL234	Ki	6.23	6.23	590.0	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	5.96	5.96	1100.0	1
D(1A) dopamine receptor CHEMBL265	Ki	5.8	5.8	1600.0	1
D(4) dopamine receptor CHEMBL219	Ki	5.44	5.44	3600.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1B adrenergic receptor	Ki	=	0.39	nM	9.41	Displacement of [3H]prazosin (0.5 nM) from hamster Alpha-1B adrenergic receptor ...	12519065
Alpha-1A adrenergic receptor	Ki	=	1.3	nM	8.89	Displacement of [3H]prazosin (0.3 nM) from bovine Alpha-1A adrenergic receptor e...	12519065
Alpha-1D adrenergic receptor	Ki	=	3.1	nM	8.51	Displacement of [3H]prazosin (0.3 nM) from rat Alpha-1D adrenergic receptor expr...	12519065
Adrenergic receptor alpha-1	Ki	=	13.0	nM	7.89	Ability to displace [3H]prazosin (0.25 nM) from whole brain of rat alpha-1 adren...	12519065
5-hydroxytryptamine receptor 1A	Ki	=	55.0	nM	7.26	Ability to displace [3H]5-CT (2.0 nM) from HeLa cells of human 5-hydroxytryptami...	12519065
5-hydroxytryptamine receptor 2A	Ki	=	60.0	nM	7.22	Displacement of [3H]ketanserin (0.5 nM) from rat cerebral cortex 5-hydroxytrypta...	12519065
D(2) dopamine receptor	Ki	=	370.0	nM	6.43	Displacement of [3H]spiperone (0.5 nM) from rat corpus striatum dopamine D2 rece...	12519065
5-hydroxytryptamine receptor 1B	Ki	=	560.0	nM	6.25	Ability to displace [3H]5-CT (1.5 nM) from HeLa cells of human 5-hydroxytryptami...	12519065
D(3) dopamine receptor	Ki	=	590.0	nM	6.23	Ability to displace [3H]spiperone (0.3 nM) from CHO cells of human Dopamine rece...	12519065
5-hydroxytryptamine receptor 2C	Ki	=	1100.0	nM	5.96	Ability to displace [3H]mesulergine (0.5 nM) from CHO cells of human 5-hydroxytr...	12519065
D(1A) dopamine receptor	Ki	=	1600.0	nM	5.8	Ability to displace [3H]-SCH- 23390 (0.2 nM) from corpus striatum of rat Dopamin...	12519065
D(4) dopamine receptor	Ki	=	3600.0	nM	5.44	Displacement of [3H]-YM-09151-2 (0.06 nM) from human Dopamine receptor D4 expres...	12519065

Literature References

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