Compound Detail

CHEMBL51888

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CCCN(CCNS(=O)(=O)c1ccc(C)cc1)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL51888
Phase	Preclinical
Structure Type	MOL
InChI Key	NTIWWDGMCSZOLZ-UHFFFAOYSA-N
Parent Compound	CHEMBL280608
Active Moiety	CHEMBL280608

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

418.6

MW (Da)

3.00

ALogP

HBA

HBD

67.9

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H32N2O8S
MW	508.59
Aromatic Rings	2
Heavy Atoms	29
NP-Likeness	-1.02

Activity Summary

IC50 16 meas. best 8.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL273	IC50	8.7	8.3667	2.0	3
D(2) dopamine receptor CHEMBL3998	IC50	7.3	6.8667	50.0	3
5-hydroxytryptamine receptor 2A CHEMBL3446	IC50	6.0	5.5	1000.0	2
Alpha-2A adrenergic receptor CHEMBL4744	IC50	5.0	4.65	10000.0	2
D(1A) dopamine receptor CHEMBL2967	IC50	4.3	4.1733	50000.0	3
Alpha-1A adrenergic receptor CHEMBL4892	IC50	4.0	4.0	100000.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	IC50	=	2.0	nM	8.7	Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippoca...	7912735
5-hydroxytryptamine receptor 1A	IC50	=	5.0	nM	8.3	Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippoca...	7912735
5-hydroxytryptamine receptor 1A	IC50	=	8.0	nM	8.1	Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippoca...	7912735
D(2) dopamine receptor	IC50	=	50.0	nM	7.3	Binding affinity against D2 receptor in calf caudate nucleus	7912735
D(2) dopamine receptor	IC50	=	100.0	nM	7.0	Binding affinity against D2 receptor in calf caudate nucleus	7912735
D(2) dopamine receptor	IC50	=	500.0	nM	6.3	Binding affinity against D2 receptor in calf caudate nucleus	7912735
5-hydroxytryptamine receptor 2A	IC50	=	1000.0	nM	6.0	Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex	7912735
5-hydroxytryptamine receptor 2A	IC50	=	10000.0	nM	5.0	Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex	7912735
Alpha-2A adrenergic receptor	IC50	=	10000.0	nM	5.0	Binding affinity against alpha-2 adrenergic receptor in calf frontal cortex	7912735
Alpha-2A adrenergic receptor	IC50	=	50000.0	nM	4.3	Binding affinity against alpha-2 adrenergic receptor in calf frontal cortex	7912735
D(1A) dopamine receptor	IC50	=	50000.0	nM	4.3	Binding affinity towards dopamine receptor D1 in calf striatum	7912735
D(1A) dopamine receptor	IC50	=	60000.0	nM	4.22	Binding affinity towards dopamine receptor D1 in calf striatum	7912735
D(1A) dopamine receptor	IC50	=	100000.0	nM	4.0	Binding affinity towards dopamine receptor D1 in calf striatum	7912735
Alpha-1A adrenergic receptor	IC50	=	100000.0	nM	4.0	Binding affinity against alpha-1 adrenergic receptor in calf frontal cortex	7912735
Alpha-1A adrenergic receptor	IC50	=	100000.0	nM	4.0	Binding affinity against alpha-1 adrenergic receptor in calf frontal cortex	7912735

Literature References

PubMed	DOI	Target Context	# Activities
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

Data from ChEMBL 36 via Core Engine