Compound Detail

CHEMBL301060

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CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL301060
Phase	Preclinical
Structure Type	MOL
InChI Key	DUEPDEGQJUXNFY-UHFFFAOYSA-N
Parent Compound	CHEMBL11592
Active Moiety	CHEMBL11592

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

442.6

MW (Da)

4.20

ALogP

HBA

HBD

59.1

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C28H40N2O8
MW	532.63
Aromatic Rings	1
Heavy Atoms	32
NP-Likeness	-0.34

Activity Summary

IC50 24 meas. best 9.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL273	IC50	9.7	9.3067	0.2	3
D(2) dopamine receptor CHEMBL3998	IC50	8.0	7.1733	10.0	3
Unchecked CHEMBL612545	IC50	7.99	7.3933	10.2	3
Alpha-2A adrenergic receptor CHEMBL4744	IC50	7.7	6.8	20.0	3
5-hydroxytryptamine receptor 2A CHEMBL3446	IC50	6.0	5.6067	1000.0	3
5-hydroxytryptamine receptor 1B CHEMBL3459	IC50	5.3	5.1733	5000.0	3
Alpha-1A adrenergic receptor CHEMBL4892	IC50	5.22	4.7733	6000.0	3
D(1A) dopamine receptor CHEMBL2967	IC50	4.7	4.5	20000.0	3

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	IC50	=	0.2	nM	9.7	Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippoca...	7912735
5-hydroxytryptamine receptor 1A	IC50	=	0.3	nM	9.52	Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippoca...	7912735
5-hydroxytryptamine receptor 1A	IC50	=	2.0	nM	8.7	Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippoca...	7912735
D(2) dopamine receptor	IC50	=	10.0	nM	8.0	Binding affinity against D2 receptor in calf caudate nucleus	7912735
D(2) dopamine receptor	IC50	=	10.0	nM	8.0	Binding affinity against D2 receptor in calf caudate nucleus	7912735
Unchecked	IC50	=	10.2	nM	7.99	Inhibitory concentration of compound was tested as agonist activity against fors...	7912735
Alpha-2A adrenergic receptor	IC50	=	20.0	nM	7.7	Binding affinity against alpha-2 adrenergic receptor in calf frontal cortex	7912735
Alpha-2A adrenergic receptor	IC50	=	20.0	nM	7.7	Binding affinity against alpha-2 adrenergic receptor in calf frontal cortex	7912735
Unchecked	IC50	=	26.3	nM	7.58	Inhibitory concentration of compound was tested as agonist activity against fors...	7912735
Unchecked	IC50	=	248.0	nM	6.61	Inhibitory concentration of compound was tested as agonist activity against fors...	7912735
5-hydroxytryptamine receptor 2A	IC50	=	1000.0	nM	6.0	Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex	7912735
D(2) dopamine receptor	IC50	=	3000.0	nM	5.52	Binding affinity against D2 receptor in calf caudate nucleus	7912735
5-hydroxytryptamine receptor 2A	IC50	=	3000.0	nM	5.52	Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex	7912735
5-hydroxytryptamine receptor 1B	IC50	=	5000.0	nM	5.3	Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and...	7912735
5-hydroxytryptamine receptor 2A	IC50	=	5000.0	nM	5.3	Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex	7912735
Alpha-1A adrenergic receptor	IC50	=	6000.0	nM	5.22	Binding affinity against alpha-1 adrenergic receptor in calf frontal cortex	7912735
5-hydroxytryptamine receptor 1B	IC50	=	6000.0	nM	5.22	Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and...	7912735
Alpha-2A adrenergic receptor	IC50	=	10000.0	nM	5.0	Binding affinity against alpha-2 adrenergic receptor in calf frontal cortex	7912735
5-hydroxytryptamine receptor 1B	IC50	=	10000.0	nM	5.0	Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and...	7912735
D(1A) dopamine receptor	IC50	=	20000.0	nM	4.7	Binding affinity towards dopamine receptor D1 in calf striatum	7912735

Literature References

PubMed	DOI	Target Context	# Activities
7912735	10.1021/jm00038a007	Mus musculus	15
7912735	10.1021/jm00038a007	5-hydroxytryptamine receptor 1A	3
7912735	10.1021/jm00038a007	5-hydroxytryptamine receptor 1B	3
7912735	10.1021/jm00038a007	5-hydroxytryptamine receptor 2A	3
7912735	10.1021/jm00038a007	D(1A) dopamine receptor	3
7912735	10.1021/jm00038a007	D(2) dopamine receptor	3
7912735	10.1021/jm00038a007	Alpha-1A adrenergic receptor	3
7912735	10.1021/jm00038a007	Alpha-2A adrenergic receptor	3
7912735	10.1021/jm00038a007	Unchecked	3

Data from ChEMBL 36 via Core Engine