Compound Detail

CHEMBL1336054

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Cc1ccc(/C=C/C(=O)c2ccccc(=O)c2O)c(C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1336054
Phase	Preclinical
Structure Type	MOL
InChI Key	ODTXUWRROVEXCV-MDZDMXLPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

280.3

MW (Da)

3.27

ALogP

HBA

HBD

54.4

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 8 meas. best 5.9

IC50 1 meas. best 5.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	5.9	5.9	1258.0	1
Unchecked CHEMBL612545	EC50	5.83	5.83	1464.0	1
NS3 CHEMBL1293269	IC50	5.54	5.54	2898.0	1
Streptokinase A CHEMBL1293228	EC50	5.45	5.45	3567.0	1
Streptococcus sp. 'group A' CHEMBL612389	EC50	5.28	5.28	5222.0	1
Streptococcus CHEMBL612313	EC50	5.12	5.12	7602.0	1
Large ribosomal subunit protein eL19A CHEMBL1741172	EC50	4.95	4.95	11270.0	1
Ammonium transporter MEP2 CHEMBL1741183	EC50	4.86	4.86	13690.0	1
Citrate synthase, peroxisomal CHEMBL1741170	EC50	4.83	4.83	14670.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ATP-dependent molecular chaperone HSP82	EC50	=	1258.0	nM	5.9	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Unchecked	EC50	=	1464.0	nM	5.83	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
NS3	IC50	=	2898.0	nM	5.54	PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a...	-
Streptokinase A	EC50	=	3567.0	nM	5.45	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptococcus sp. 'group A'	EC50	=	5222.0	nM	5.28	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptococcus	EC50	=	7602.0	nM	5.12	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
Large ribosomal subunit protein eL19A	EC50	=	11270.0	nM	4.95	PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomy...	-
Ammonium transporter MEP2	EC50	=	13690.0	nM	4.86	PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomy...	-
Citrate synthase, peroxisomal	EC50	=	14670.0	nM	4.83	PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomy...	-

Data from ChEMBL 36 via Core Engine