Compound Detail

CHEMBL1502358

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O=C(C=C=Nc1ccccc1)C(=O)N=C=Cc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1502358
Phase	Preclinical
Structure Type	MOL
InChI Key	DDGJLZWYTNCSEI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

288.3

MW (Da)

3.02

ALogP

HBA

HBD

58.9

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.01

EC50 3 meas. best 5.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sphingosine 1-phosphate receptor 4 CHEMBL3230	IC50	6.01	5.675	972.0	2
Unchecked CHEMBL612545	IC50	5.72	5.175	1910.0	4
Heat shock factor protein 1 CHEMBL5313	EC50	5.25	5.25	5610.0	1
Unchecked CHEMBL612545	EC50	5.24	4.785	5750.0	2
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	4.97	4.97	10680.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sphingosine 1-phosphate receptor 4	IC50	=	972.0	nM	6.01	PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin...	-
Unchecked	IC50	=	1910.0	nM	5.72	PUBCHEM_BIOASSAY: Luminescent dose response cell-based high throughput screening...	-
Sphingosine 1-phosphate receptor 4	IC50	=	4548.0	nM	5.34	PUBCHEM_BIOASSAY: Late stage fluorescence dose response cell-based screening ass...	-
Unchecked	IC50	=	5310.0	nM	5.28	PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun...	-
Heat shock factor protein 1	EC50	=	5610.0	nM	5.25	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o...	-
Unchecked	EC50	=	5750.0	nM	5.24	PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the...	-
Tyrosine-protein kinase JAK2	IC50	=	10680.0	nM	4.97	PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2...	-
Unchecked	IC50	=	12380.0	nM	4.91	PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co...	-
Unchecked	IC50	=	16381.0	nM	4.79	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium...	-
Unchecked	EC50	=	46984.0	nM	4.33	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4296182	Escherichia coli	1
-	10.6019/CHEMBL4296182	Pseudomonas aeruginosa	1
-	10.6019/CHEMBL4296182	Candida albicans	1
-	10.6019/CHEMBL4296182	Cryptococcus neoformans	1
-	10.6019/CHEMBL4296182	Staphylococcus aureus	1
-	10.6019/CHEMBL4296182	Acinetobacter baumannii	1
-	10.6019/CHEMBL4296182	Klebsiella pneumoniae	1

Data from ChEMBL 36 via Core Engine