Compound Detail

CHEMBL1425921

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Cc1ccc(-c2nc(NC(=O)c3nn(C)cc3[N+](=O)[O-])sc2C)cc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1425921
Phase	Preclinical
Structure Type	MOL
InChI Key	SSVYZBWWFLPCPS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

371.4

MW (Da)

3.63

ALogP

HBA

HBD

103.0

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 7 meas. best 6.68

IC50 5 meas. best 6.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.68	5.886	207.0	5
Sphingosine 1-phosphate receptor 4 CHEMBL3230	IC50	6.0	6.0	1001.0	1
HEK293 CHEMBL614818	IC50	5.42	5.1133	3824.0	3
Heat shock factor protein 1 CHEMBL5313	EC50	5.37	5.37	4283.0	1
HEK293 CHEMBL614818	EC50	5.0	5.0	9930.0	1
Sphingosine 1-phosphate receptor 1 CHEMBL4333	IC50	4.74	4.74	18100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	207.0	nM	6.68	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	EC50	=	224.0	nM	6.65	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Sphingosine 1-phosphate receptor 4	IC50	=	1001.0	nM	6.0	PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin...	-
Unchecked	EC50	=	2700.0	nM	5.57	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
HEK293	IC50	=	3824.0	nM	5.42	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
Heat shock factor protein 1	EC50	=	4283.0	nM	5.37	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Unchecked	EC50	=	4712.0	nM	5.33	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
Unchecked	EC50	=	6330.0	nM	5.2	PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the...	-
HEK293	IC50	=	6718.5	nM	5.17	PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN...	-
HEK293	EC50	=	9930.0	nM	5.0	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
HEK293	IC50	=	17687.24	nM	4.75	PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co...	-
Sphingosine 1-phosphate receptor 1	IC50	=	18100.0	nM	4.74	PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C...	-

Data from ChEMBL 36 via Core Engine