Compound Detail

CHEMBL146129

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O=C1N[C@@H](Cc2ccc3[nH]cc(CCCN4CCC(N[C@@H](CO)c5ccccc5)CC4)c3c2)CO1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL146129
Phase	Preclinical
Structure Type	MOL
InChI Key	DQJKSFYXHBCHPB-IGKIAQTJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

476.6

MW (Da)

3.54

ALogP

HBA

HBD

89.6

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.2

EC50 1 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1D CHEMBL1983	EC50	8.22	8.22	6.0	1
5-hydroxytryptamine receptor 1D CHEMBL1983	IC50	8.2	8.2	6.3	1
5-hydroxytryptamine receptor 1B CHEMBL1898	IC50	6.34	6.34	460.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1D	EC50	=	6.0	nM	8.22	Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-...	10585208
5-hydroxytryptamine receptor 1D	IC50	=	6.3	nM	8.2	Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor...	10585208
5-hydroxytryptamine receptor 1B	IC50	=	460.0	nM	6.34	Displacement of [3H]5-HT binding to cloned 5-hydroxytryptamine 1B receptor stabl...	10585208

PubMed	DOI	Target Context	# Activities
10585208	10.1021/jm9910021	5-hydroxytryptamine receptor 1D	3
10585208	10.1021/jm9910021	5-hydroxytryptamine receptor 1B	1
10585208	10.1021/jm9910021	Unchecked	1

Data from ChEMBL 36 via Core Engine