Compound Detail

CHEMBL412876

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CN(C)CCc1c[nH]c2ccc3c(c12)CCCO3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL412876
Phase	Preclinical
Structure Type	MOL
InChI Key	RMMYVKPVLLBYDW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

244.3

MW (Da)

2.60

ALogP

HBA

HBD

28.3

PSA (Å²)

0.90

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H20N2O
MW	244.34
Aromatic Rings	2
Heavy Atoms	18
NP-Likeness	-0.11

Activity Summary

IC50 7 meas. best 7.94

Ki 5 meas. best 8.39

EC50 1 meas. best 6.18

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	8.39	8.39	4.1	1
5-hydroxytryptamine receptor 2A CHEMBL322	IC50	7.94	7.94	11.5	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	7.8	7.8	16.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	7.77	7.77	17.0	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	7.58	7.58	26.0	1
Serotonin 2 (5-HT2) receptor CHEMBL2093870	IC50	7.2	6.46	63.0	2
5-hydroxytryptamine receptor 2C CHEMBL225	IC50	6.82	6.82	150.0	1
5-hydroxytryptamine receptor 1D CHEMBL1983	IC50	6.66	6.66	220.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	IC50	6.25	6.25	562.0	1
5-hydroxytryptamine receptor 2A CHEMBL322	EC50	6.18	6.18	660.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	6.02	6.02	955.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	IC50	5.72	5.72	1900.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2A	Ki	=	4.1	nM	8.39	In vitro inhibitory constant against [125I]DOI binding to 5-hydroxytryptamine 2A...	12954071
5-hydroxytryptamine receptor 2A	IC50	=	11.5	nM	7.94	In vitro inhibition of [125I]DOI binding to 5-hydroxytryptamine 2A receptor in r...	12954071
5-hydroxytryptamine receptor 2C	Ki	=	16.0	nM	7.8	Inhibitory constant against cloned human 5-hydroxytryptamine 2C receptor using w...	12954071
5-hydroxytryptamine receptor 2A	Ki	=	17.0	nM	7.77	Inhibitory constant determined against cloned human 5-hydroxytryptamine 2A recep...	12954071
5-hydroxytryptamine receptor 2B	Ki	=	26.0	nM	7.58	Inhibitory constant against cloned human 5-hydroxytryptamine 2B receptor using w...	12954071
Serotonin 2 (5-HT2) receptor	IC50	=	63.0	nM	7.2	Compound was evaluated for binding affinity towards 5-hydroxytryptamine 2 recept...	1433172
5-hydroxytryptamine receptor 2C	IC50	=	150.0	nM	6.82	Compound was evaluated for binding affinity towards 5-hydroxytryptamine 1C recep...	1433172
5-hydroxytryptamine receptor 1D	IC50	=	220.0	nM	6.66	Compound was evaluated for binding affinity towards 5-hydroxytryptamine 1D recep...	1433172
5-hydroxytryptamine receptor 1A	IC50	=	562.0	nM	6.25	In vitro inhibitory concentration required against [3H]8-OH-DPAT binding to clon...	12954071
5-hydroxytryptamine receptor 2A	EC50	=	660.0	nM	6.18	In vitro relative agonist activity against 5-hydroxytryptamine 2A using PI assay...	12954071
5-hydroxytryptamine receptor 1A	Ki	=	954.99	nM	6.02	Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) r...	8568799
5-hydroxytryptamine receptor 1A	IC50	=	1900.0	nM	5.72	Compound was evaluated for binding affinity towards 5-hydroxytryptamine 1A recep...	1433172
Serotonin 2 (5-HT2) receptor	IC50	=	1900.0	nM	5.72	Compound was evaluated for binding affinity towards 5-hydroxytryptamine 2 recept...	1433172

Literature References

PubMed	DOI	Target Context	# Activities
12954071	10.1021/jm030205t	5-hydroxytryptamine receptor 2A	7
12954071	10.1021/jm030205t	5-hydroxytryptamine receptor 1A	2
1433172	10.1021/jm00098a005	Serotonin 2 (5-HT2) receptor	2
12954071	10.1021/jm030205t	5-hydroxytryptamine receptor 2B	1
12954071	10.1021/jm030205t	5-hydroxytryptamine receptor 2C	1
8568799	10.1021/jm950410b	5-hydroxytryptamine receptor 1A	1
1433172	10.1021/jm00098a005	5-hydroxytryptamine receptor 1A	1
1433172	10.1021/jm00098a005	5-hydroxytryptamine receptor 1D	1
1433172	10.1021/jm00098a005	5-hydroxytryptamine receptor 2C	1

Data from ChEMBL 36 via Core Engine