Compound Detail

CHEMBL2368257

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CN1C(=O)OCC1Cc1ccc2[nH]cc([C@H]3C[C@H](N(C)C)C3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2368257
Phase	Preclinical
Structure Type	MOL
InChI Key	SLYXECCOYYLQHN-YEFDVDDDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

327.4

MW (Da)

2.97

ALogP

HBA

HBD

48.6

PSA (Å²)

0.94

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1D CHEMBL1983	IC50	7.24	7.12	57.5	2
5-hydroxytryptamine receptor 1B CHEMBL1898	IC50	7.01	6.85	97.7	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1D	IC50	=	57.54	nM	7.24	Binding affinity in CHO-K1 cells transfected with human 5-hydroxytryptamine 1D r...	11262079
5-hydroxytryptamine receptor 1B	IC50	=	97.72	nM	7.01	Binding affinity in CHO-K1 cells transfected with human recombinant 5-hydroxytry...	11262079
5-hydroxytryptamine receptor 1D	IC50	=	100.0	nM	7.0	Binding affinity in CHO-K1 cells transfected with human 5-hydroxytryptamine 1D r...	11262079
5-hydroxytryptamine receptor 1B	IC50	=	204.17	nM	6.69	Binding affinity in CHO-K1 cells transfected with human recombinant 5-hydroxytry...	11262079

PubMed	DOI	Target Context	# Activities
11262079	10.1021/jm000956k	5-hydroxytryptamine receptor 1B	2
11262079	10.1021/jm000956k	5-hydroxytryptamine receptor 1D	2
11262079	10.1021/jm000956k	Oryctolagus cuniculus	2

Data from ChEMBL 36 via Core Engine