Compound Detail

CHEMBL1465592

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CC(C)(C)C(=O)/C(=C\c1cccc([N+](=O)[O-])c1)n1cncn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1465592
Phase	Preclinical
Structure Type	MOL
InChI Key	VKSOIYNNOFGGES-MDWZMJQESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

300.3

MW (Da)

2.80

ALogP

HBA

HBD

90.9

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H16N4O3
MW	300.32
Aromatic Rings	2
Heavy Atoms	22
NP-Likeness	-1.39

Activity Summary

IC50 13 meas. best 6.12

EC50 3 meas. best 5.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sphingosine 1-phosphate receptor 4 CHEMBL3230	IC50	6.12	6.12	766.0	1
Unchecked CHEMBL612545	IC50	6.12	5.3267	750.0	6
X-box-binding protein 1 CHEMBL1741176	IC50	6.01	6.01	980.0	1
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	5.58	5.58	2660.0	1
Sphingosine 1-phosphate receptor 2 CHEMBL2955	IC50	5.54	5.48	2918.0	2
Unchecked CHEMBL612545	EC50	5.5	5.41	3145.0	3
Type-1 angiotensin II receptor CHEMBL227	IC50	5.38	5.38	4176.0	1
Sphingosine 1-phosphate receptor 1 CHEMBL4333	IC50	4.83	4.83	14830.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sphingosine 1-phosphate receptor 4	IC50	=	766.0	nM	6.12	PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin...	-
Unchecked	IC50	=	750.0	nM	6.12	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
X-box-binding protein 1	IC50	=	980.0	nM	6.01	PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)...	-
Unchecked	IC50	=	1510.0	nM	5.82	PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun...	-
DNA damage-inducible transcript 3 protein	IC50	=	2660.0	nM	5.58	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
Sphingosine 1-phosphate receptor 2	IC50	=	2918.0	nM	5.54	PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S...	-
Unchecked	IC50	=	3000.0	nM	5.52	PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co...	-
Unchecked	EC50	=	3145.0	nM	5.5	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	EC50	=	3311.0	nM	5.48	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	IC50	=	3310.0	nM	5.48	PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel...	-
Sphingosine 1-phosphate receptor 2	IC50	=	3798.0	nM	5.42	PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec...	-
Type-1 angiotensin II receptor	IC50	=	4176.0	nM	5.38	PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto...	-
Unchecked	EC50	=	5597.0	nM	5.25	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Sphingosine 1-phosphate receptor 1	IC50	=	14830.0	nM	4.83	PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C...	-
Unchecked	IC50	=	15400.0	nM	4.81	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-
Unchecked	IC50	=	61800.0	nM	4.21	PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce...	-

Data from ChEMBL 36 via Core Engine