Compound Detail

CHEMBL568400

Enter ChEMBL ID:

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

Cc1cc(N(C)C)nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(Cl)c(Cl)c3)CC2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL568400
Phase	Preclinical
Structure Type	MOL
InChI Key	HZPGVFKYDDQWIZ-GASCZTMLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

422.4

MW (Da)

4.31

ALogP

HBA

HBD

70.2

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Melanin-concentrating hormone receptor 1 CHEMBL344	IC50	8.32	8.32	4.8	1
5-hydroxytryptamine receptor 2B CHEMBL1833	IC50	6.89	6.89	130.0	1
Alpha-2A adrenergic receptor CHEMBL1867	IC50	6.89	6.89	130.0	1
Histamine H1 receptor CHEMBL231	IC50	6.41	6.41	390.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Melanin-concentrating hormone receptor 1	IC50	=	4.8	nM	8.32	Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cell...	19773162
5-hydroxytryptamine receptor 2B	IC50	=	130.0	nM	6.89	Displacement of [3H]rauwolsine from human 5HT2B receptor	19773162
Alpha-2A adrenergic receptor	IC50	=	130.0	nM	6.89	Displacement of [3H]MK-912 from human adrenergic alpha2A receptor	19773162
Histamine H1 receptor	IC50	=	390.0	nM	6.41	Displacement of [3H]pyrilamine from human histamine H1 receptor	19773162

PubMed	DOI	Target Context	# Activities
19773162	10.1016/j.bmcl.2009.09.003	Melanin-concentrating hormone receptor 1	1
19773162	10.1016/j.bmcl.2009.09.003	5-hydroxytryptamine receptor 2B	1
19773162	10.1016/j.bmcl.2009.09.003	Alpha-2A adrenergic receptor	1
19773162	10.1016/j.bmcl.2009.09.003	Alpha-1A adrenergic receptor	1
19773162	10.1016/j.bmcl.2009.09.003	Histamine H1 receptor	1

Data from ChEMBL 36 via Core Engine