Compound Detail

CHEMBL1572967

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O=C(OCn1ncc(Cl)c(Cl)c1=O)c1ccc(F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1572967
Phase	Preclinical
Structure Type	MOL
InChI Key	YIGYFDAHCNYMIX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

317.1

MW (Da)

2.50

ALogP

HBA

HBD

61.2

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.46

EC50 4 meas. best 6.03

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.46	6.46	351.0	1
Protein RecA CHEMBL1741171	EC50	6.03	6.03	938.0	1
Unchecked CHEMBL612545	EC50	5.98	5.8833	1040.0	3
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	5.94	5.94	1138.0	1
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	5.47	5.47	3350.0	1
X-box-binding protein 1 CHEMBL1741176	IC50	5.43	5.43	3700.0	1
Sphingosine 1-phosphate receptor 2 CHEMBL2955	IC50	5.42	5.42	3765.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	351.0	nM	6.46	PUBCHEM_BIOASSAY: Luminescent dose response cell-based high throughput screening...	-
Protein RecA	EC50	=	938.0	nM	6.03	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Unchecked	EC50	=	1040.0	nM	5.98	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
Unchecked	EC50	=	1155.0	nM	5.94	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
Tyrosine-protein kinase JAK2	IC50	=	1138.0	nM	5.94	PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2...	-
Unchecked	EC50	=	1846.0	nM	5.73	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-
DNA damage-inducible transcript 3 protein	IC50	=	3350.0	nM	5.47	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
X-box-binding protein 1	IC50	=	3700.0	nM	5.43	PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)...	-
Sphingosine 1-phosphate receptor 2	IC50	=	3809.0	nM	5.42	PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S...	-
Sphingosine 1-phosphate receptor 2	IC50	=	3765.0	nM	5.42	PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec...	-

Data from ChEMBL 36 via Core Engine