Compound Detail

CHEMBL1463659

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Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1463659
Phase	Preclinical
Structure Type	MOL
InChI Key	HDXJYJIPXWVRSM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

270.2

MW (Da)

-0.56

ALogP

HBA

HBD

95.6

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C12H10N6O2
MW	270.25
Aromatic Rings	1
Heavy Atoms	20
NP-Likeness	-1.29

Activity Summary

IC50 15 meas. best 7.1

EC50 1 meas. best 7.72

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein RecA CHEMBL1741171	EC50	7.72	7.72	19.1	1
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	7.1	7.1	79.0	1
Unchecked CHEMBL612545	IC50	6.84	5.5633	145.0	9
Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736	IC50	6.68	6.68	210.0	1
Cysteine protease ATG4B CHEMBL1741221	IC50	5.68	5.68	2070.0	1
Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2 CHEMBL2096976	IC50	5.33	5.33	4691.0	1
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	4.99	4.99	10200.0	1
Protein-arginine deiminase type-4 CHEMBL6111	IC50	4.68	4.68	21000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein RecA	EC50	=	19.1	nM	7.72	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Apoptotic protease-activating factor 1	IC50	=	79.0	nM	7.1	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
Unchecked	IC50	=	145.0	nM	6.84	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
Tyrosyl-DNA phosphodiesterase 2	IC50	=	210.04	nM	6.68	PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response...	-
Unchecked	IC50	=	366.21	nM	6.44	PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ...	-
Unchecked	IC50	=	1157.0	nM	5.94	PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve...	-
Cysteine protease ATG4B	IC50	=	2070.0	nM	5.68	PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i...	-
Unchecked	IC50	=	4120.0	nM	5.38	PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel...	-
Unchecked	IC50	=	4260.0	nM	5.37	PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce...	-
Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2	IC50	=	4691.0	nM	5.33	PUBCHEM_BIOASSAY: Counterscreen for agonists of nuclear receptor subfamily 2, gr...	-
Unchecked	IC50	=	5680.0	nM	5.25	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-
Unchecked	IC50	=	9040.0	nM	5.04	PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun...	-
Dual specificity protein phosphatase 3	IC50	=	10200.0	nM	4.99	PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit...	-
Unchecked	IC50	=	12400.0	nM	4.91	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
Unchecked	IC50	=	12510.0	nM	4.9	PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co...	-
Protein-arginine deiminase type-4	IC50	=	21000.0	nM	4.68	PUBCHEM_BIOASSAY: Fluorescence-based biochemical dose response assay to identify...	-

Data from ChEMBL 36 via Core Engine