Compound Detail

CHEMBL1310336

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Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1310336
Phase	Preclinical
Structure Type	MOL
InChI Key	HTSLEZOTMYUPLU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

527.6

MW (Da)

5.57

ALogP

HBA

HBD

127.1

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.87

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G-protein coupled receptor 55 CHEMBL1075322	IC50	6.87	6.725	136.0	2
Unchecked CHEMBL612545	IC50	6.66	6.66	220.0	1
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	5.56	5.56	2730.0	1
Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864	IC50	5.53	5.53	2950.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.4	5.4	4013.7	1
Cannabinoid receptor 1 CHEMBL218	IC50	4.61	4.61	24600.0	1
Tyrosine-protein phosphatase non-receptor type 5 CHEMBL2007628	IC50	4.55	4.55	28300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G-protein coupled receptor 55	IC50	=	136.0	nM	6.87	PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-...	-
Unchecked	IC50	=	220.0	nM	6.66	Antagonist activity at HA-epitope tagged GRP55E expressed with GFP-tagged beta-a...	26916440
G-protein coupled receptor 55	IC50	=	263.0	nM	6.58	PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-...	-
Dual specificity protein phosphatase 3	IC50	=	2730.0	nM	5.56	PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched P...	-
Tyrosine-protein phosphatase non-receptor type 11	IC50	=	2950.0	nM	5.53	PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched P...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	4013.72	nM	5.4	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
Cannabinoid receptor 1	IC50	=	24600.0	nM	4.61	PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 usin...	-
Tyrosine-protein phosphatase non-receptor type 5	IC50	=	28300.0	nM	4.55	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors o...	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
26916440	10.1016/j.bmcl.2016.02.030	Unchecked	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine