Compound Detail

CHEMBL1469579

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Cc1ccc(/C=C/C(=O)c2ccccc(=O)c2O)cc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1469579
Phase	Preclinical
Structure Type	MOL
InChI Key	QIEAHZISEDAALX-MDZDMXLPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

280.3

MW (Da)

3.27

ALogP

HBA

HBD

54.4

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H16O3
MW	280.32
Aromatic Rings	2
Heavy Atoms	21
NP-Likeness	0.14

Activity Summary

EC50 16 meas. best 6.07

IC50 3 meas. best 5.58

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.07	5.088	851.0	5
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	5.68	5.38	2092.0	3
NS3 CHEMBL1293269	IC50	5.58	5.58	2629.0	1
Streptokinase A CHEMBL1293228	EC50	5.39	5.39	4037.0	1
Streptococcus sp. 'group A' CHEMBL612389	EC50	5.3	5.3	5051.0	1
Serine/threonine-protein phosphatase CHEMBL1293271	EC50	5.26	5.075	5548.0	2
Streptococcus CHEMBL612313	EC50	4.94	4.94	11473.0	1
BJ CHEMBL614358	EC50	4.63	4.615	23682.0	2
Unchecked CHEMBL612545	IC50	4.6	4.485	24960.0	2
Heat shock factor protein 1 CHEMBL5313	EC50	4.4	4.4	40000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	851.0	nM	6.07	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
Unchecked	EC50	=	1830.0	nM	5.74	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
ATP-dependent molecular chaperone HSP82	EC50	=	2092.0	nM	5.68	PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors...	-
NS3	IC50	=	2629.0	nM	5.58	PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a...	-
ATP-dependent molecular chaperone HSP82	EC50	=	2715.0	nM	5.57	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Streptokinase A	EC50	=	4037.0	nM	5.39	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptococcus sp. 'group A'	EC50	=	5051.0	nM	5.3	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Serine/threonine-protein phosphatase	EC50	=	5548.0	nM	5.26	PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Streptococcus	EC50	=	11473.0	nM	4.94	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
ATP-dependent molecular chaperone HSP82	EC50	=	13010.0	nM	4.89	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of...	-
Serine/threonine-protein phosphatase	EC50	=	12900.0	nM	4.89	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Unchecked	EC50	=	17475.0	nM	4.76	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
Unchecked	EC50	=	17180.0	nM	4.76	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
BJ	EC50	=	23682.0	nM	4.63	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-
BJ	EC50	=	24937.0	nM	4.6	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp...	-
Unchecked	IC50	=	24960.0	nM	4.6	PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit...	-
Heat shock factor protein 1	EC50	=	40000.0	nM	4.4	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o...	-
Unchecked	IC50	=	42570.0	nM	4.37	PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S...	-
Unchecked	EC50	=	77697.0	nM	4.11	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound...	-

Data from ChEMBL 36 via Core Engine