Compound Detail

CHEMBL1402920

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Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCCC3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1402920
Phase	Preclinical
Structure Type	MOL
InChI Key	GDPDARVUXXOYAJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

382.5

MW (Da)

3.43

ALogP

HBA

HBD

62.5

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G-protein coupled receptor 55 CHEMBL1075322	IC50	6.16	5.786	700.0	5
Unchecked CHEMBL612545	IC50	6.16	6.16	700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	700.0	nM	6.16	Antagonist activity at HA-epitope tagged GRP55E expressed with GFP-tagged beta-a...	26916440
G-protein coupled receptor 55	IC50	=	700.0	nM	6.16	Antagonist activity at GPR55 (unknown origin) by beta-arrestin recruitment assay	36655130
G-protein coupled receptor 55	IC50	=	702.0	nM	6.15	PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-...	-
G-protein coupled receptor 55	IC50	=	1578.82	nM	5.8	PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of...	-
G-protein coupled receptor 55	IC50	=	2020.0	nM	5.7	Antagonist activity at beta-galactosidase fused human GPR55 expressed in CHO cel...	36655130
G-protein coupled receptor 55	IC50	=	7500.0	nM	5.12	Antagonist activity at human GPR55 expressed in HEK293 cells coexpressing serum ...	36655130

PubMed	DOI	Target Context	# Activities
36655130	10.1021/acsmedchemlett.2c00325	G-protein coupled receptor 55	3
26916440	10.1016/j.bmcl.2016.02.030	Unchecked	1

Data from ChEMBL 36 via Core Engine