Compound Detail

CHEMBL1481417

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c1ccc2nc3cc4[nH]cnc4cc3nc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1481417
Phase	Preclinical
Structure Type	MOL
InChI Key	DANKXLZZVSVLCY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

220.2

MW (Da)

2.66

ALogP

HBA

HBD

54.5

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 8 meas. best 6.89

IC50 1 meas. best 4.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.89	5.82	130.0	2
Zinc finger protein mex-5 CHEMBL1293319	EC50	5.76	5.76	1740.0	1
Troponin, cardiac muscle CHEMBL2095202	EC50	5.27	5.27	5368.0	1
RNA-binding protein pos-1 CHEMBL1293304	EC50	5.12	5.12	7592.0	1
Heat shock factor protein 1 CHEMBL5313	EC50	4.81	4.81	15530.0	1
Protein RecA CHEMBL1741171	EC50	4.53	4.53	29600.0	1
Saccharomyces cerevisiae CHEMBL361	IC50	4.49	4.49	32700.0	1
Mitochondrial peptide methionine sulfoxide reductase CHEMBL2007622	EC50	4.28	4.28	53006.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	130.0	nM	6.89	PUBCHEM_BIOASSAY: Confirmation dose response of additional hit compounds from hi...	-
Zinc finger protein mex-5	EC50	=	1740.0	nM	5.76	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Troponin, cardiac muscle	EC50	=	5368.0	nM	5.27	PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a...	-
RNA-binding protein pos-1	EC50	=	7592.0	nM	5.12	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden...	-
Heat shock factor protein 1	EC50	=	15530.0	nM	4.81	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o...	-
Unchecked	EC50	=	17941.0	nM	4.75	PUBCHEM_BIOASSAY: Counterscreen for activators of the calcium sensitivity of car...	-
Protein RecA	EC50	=	29600.0	nM	4.53	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Saccharomyces cerevisiae	IC50	=	32700.0	nM	4.49	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of NALP1 in yeast usi...	-
Mitochondrial peptide methionine sulfoxide reductase	EC50	=	53006.0	nM	4.28	PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response ass...	-

PubMed	DOI	Target Context	# Activities
25497130	10.1016/j.ejmech.2013.12.007	Unchecked	2
25497130	10.1016/j.ejmech.2013.12.007	A549	1
25497130	10.1016/j.ejmech.2013.12.007	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine