Compound Detail

CHEMBL1343392

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Cc1ccc(C(=O)OCn2ncc(Cl)c(Cl)c2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1343392
Phase	Preclinical
Structure Type	MOL
InChI Key	FLFFUOCCWRXKSU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

313.1

MW (Da)

2.67

ALogP

HBA

HBD

61.2

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 5.9

EC50 2 meas. best 6.03

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein RecA CHEMBL1741171	EC50	6.03	6.03	924.0	1
Sphingosine 1-phosphate receptor 4 CHEMBL3230	IC50	5.9	5.9	1266.0	1
CHO CHEMBL613853	IC50	5.81	5.81	1535.0	1
Sphingosine 1-phosphate receptor 2 CHEMBL2955	IC50	5.58	5.545	2652.0	2
Unchecked CHEMBL612545	EC50	5.51	5.51	3069.0	1
Orexin/Hypocretin receptor type 1 CHEMBL5113	IC50	5.21	4.985	6125.0	2
Sphingosine 1-phosphate receptor 1 CHEMBL4333	IC50	4.97	4.97	10610.0	1
Toll-like receptor 9 CHEMBL5804	IC50	4.87	4.87	13362.0	1
Beta Lactamase CHEMBL1293246	IC50	4.31	4.31	48731.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein RecA	EC50	=	924.0	nM	6.03	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Sphingosine 1-phosphate receptor 4	IC50	=	1266.0	nM	5.9	PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin...	-
CHO	IC50	=	1535.0	nM	5.81	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen...	-
Sphingosine 1-phosphate receptor 2	IC50	=	2652.0	nM	5.58	PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec...	-
Unchecked	EC50	=	3069.0	nM	5.51	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-
Sphingosine 1-phosphate receptor 2	IC50	=	3079.0	nM	5.51	PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S...	-
Orexin/Hypocretin receptor type 1	IC50	=	6125.0	nM	5.21	PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as...	-
Sphingosine 1-phosphate receptor 1	IC50	=	10610.0	nM	4.97	PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C...	-
Toll-like receptor 9	IC50	=	13362.0	nM	4.87	PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as...	-
Orexin/Hypocretin receptor type 1	IC50	=	17360.0	nM	4.76	PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based...	-
Beta Lactamase	IC50	=	48731.0	nM	4.31	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen...	-

Data from ChEMBL 36 via Core Engine