Compound Detail

CHEMBL1544131

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Cc1ccc(-n2ncc(Br)c(Br)c2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1544131
Phase	Preclinical
Structure Type	MOL
InChI Key	ZCPAEHXABHSKCD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

344.0

MW (Da)

3.07

ALogP

HBA

HBD

34.9

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 7 meas. best 6.35

IC50 2 meas. best 5.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.35	5.8375	443.0	4
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	6.07	6.07	855.0	1
Protein RecA CHEMBL1741171	EC50	5.32	5.32	4750.0	1
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	5.32	5.32	4780.0	1
X-box-binding protein 1 CHEMBL1741176	IC50	5.29	5.29	5100.0	1
Heat shock factor protein 1 CHEMBL5313	EC50	5.25	5.25	5575.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	443.0	nM	6.35	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
ATP-dependent molecular chaperone HSP82	EC50	=	855.0	nM	6.07	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Unchecked	EC50	=	1970.0	nM	5.71	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
Unchecked	EC50	=	2230.0	nM	5.65	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
Unchecked	EC50	=	2268.0	nM	5.64	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-
Protein RecA	EC50	=	4750.0	nM	5.32	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
DNA damage-inducible transcript 3 protein	IC50	=	4780.0	nM	5.32	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
X-box-binding protein 1	IC50	=	5100.0	nM	5.29	PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)...	-
Heat shock factor protein 1	EC50	=	5575.0	nM	5.25	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-

Data from ChEMBL 36 via Core Engine