Compound Detail

CHEMBL1499951

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Cn1c(=O)c([N+](=O)[O-])c(Cl)c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1499951
Phase	Preclinical
Structure Type	MOL
InChI Key	KPDOVJBEKCRATD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

238.6

MW (Da)

2.10

ALogP

HBA

HBD

65.1

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 5.93

EC50 4 meas. best 5.73

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CHO CHEMBL613853	IC50	5.93	5.93	1182.0	1
Unchecked CHEMBL612545	EC50	5.73	5.565	1869.0	2
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	5.48	5.48	3340.0	1
Toll-like receptor 9 CHEMBL5804	IC50	5.44	5.44	3656.0	1
Protein RecA CHEMBL1741171	EC50	5.37	5.37	4250.0	1
Heat shock factor protein 1 CHEMBL5313	EC50	5.37	5.37	4301.0	1
X-box-binding protein 1 CHEMBL1741176	IC50	5.27	5.27	5420.0	1
Beta Lactamase CHEMBL1293246	IC50	4.75	4.75	17802.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CHO	IC50	=	1182.0	nM	5.93	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen...	-
Unchecked	EC50	=	1869.0	nM	5.73	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
DNA damage-inducible transcript 3 protein	IC50	=	3340.0	nM	5.48	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
Toll-like receptor 9	IC50	=	3656.0	nM	5.44	PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as...	-
Unchecked	EC50	=	3972.0	nM	5.4	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
Heat shock factor protein 1	EC50	=	4301.0	nM	5.37	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Protein RecA	EC50	=	4250.0	nM	5.37	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
X-box-binding protein 1	IC50	=	5420.0	nM	5.27	PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)...	-
Beta Lactamase	IC50	=	17802.0	nM	4.75	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen...	-

Data from ChEMBL 36 via Core Engine