Compound Detail

CHEMBL1488035

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CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1488035
Phase	Preclinical
Structure Type	MOL
InChI Key	HJXOIRIPJDWFBS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

283.3

MW (Da)

0.52

ALogP

HBA

HBD

82.7

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C14H13N5O2
MW	283.29
Aromatic Rings	1
Heavy Atoms	21
NP-Likeness	-1.27

Activity Summary

IC50 11 meas. best 6.87

EC50 6 meas. best 6.36

Kd 1 meas. best 6.03

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Heat shock protein HSP90 CHEMBL2095165	IC50	6.87	6.215	136.3	2
Unchecked CHEMBL612545	IC50	6.78	6.78	165.0	1
Dihydrolipoyl dehydrogenase CHEMBL3988585	IC50	6.64	6.64	230.0	1
Dual specificity protein phosphatase 6 CHEMBL5511	IC50	6.62	6.62	239.0	1
Unchecked CHEMBL612545	EC50	6.36	6.05	442.0	2
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	6.05	6.05	883.0	1
BT-474 CHEMBL614529	IC50	6.05	6.05	900.0	1
Unchecked CHEMBL612545	Kd	6.03	6.03	928.0	1
Streptokinase A CHEMBL1293228	EC50	5.81	5.81	1542.0	1
Streptococcus sp. 'group A' CHEMBL612389	EC50	5.59	5.59	2541.0	1
Calpain-2 catalytic subunit CHEMBL4143	IC50	5.21	5.21	6113.4	1
Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219	IC50	5.05	5.05	8913.0	1
Streptococcus CHEMBL612313	EC50	5.03	5.03	9434.0	1
Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889	IC50	4.98	4.93	10421.0	2
Mitogen-activated protein kinase 10 CHEMBL2637	IC50	4.44	4.44	36320.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Heat shock protein HSP90	IC50	=	136.3	nM	6.87	PUBCHEM_BIOASSAY: Tumor Hsp90 Inhibitors Dose Response Confirmation. (Class of a...	-
Unchecked	IC50	=	165.0	nM	6.78	PUBCHEM_BIOASSAY: Luminescence-based counterscreen for inhibitors of the SARS co...	-
Dihydrolipoyl dehydrogenase	IC50	=	230.0	nM	6.64	Inhibition Assay: The assay was performed in a manner similar to that described ...	-
Dual specificity protein phosphatase 6	IC50	=	239.0	nM	6.62	PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Rela...	-
Unchecked	EC50	=	442.0	nM	6.36	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
ATP-dependent molecular chaperone HSP82	EC50	=	883.0	nM	6.05	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
BT-474	IC50	=	900.0	nM	6.05	Antiproliferative activity against human BT-474 cells assessed as inhibition of ...	28851503
Unchecked	Kd	=	928.0	nM	6.03	Binding affinity to His6-tagged TPR2A (unknown origin) assessed as reduction in ...	31663736
Streptokinase A	EC50	=	1542.0	nM	5.81	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Unchecked	EC50	=	1801.0	nM	5.74	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-
Streptococcus sp. 'group A'	EC50	=	2541.0	nM	5.59	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Heat shock protein HSP90	IC50	=	2728.8	nM	5.56	PUBCHEM_BIOASSAY: Cell-based secondary assay for identifying Hsp90 inhibitors th...	-
Calpain-2 catalytic subunit	IC50	=	6113.43	nM	5.21	PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of a...	-
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	8913.0	nM	5.05	PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluoresce...	-
Streptococcus	EC50	=	9434.0	nM	5.03	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	10421.0	nM	4.98	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ...	-
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	13194.0	nM	4.88	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ...	-
Mitogen-activated protein kinase 10	IC50	=	36320.0	nM	4.44	PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-...	-

Literature References

PubMed	DOI	Target Context	# Activities
31663736	10.1021/acs.jmedchem.9b00940	Unchecked	1
28851503	10.1016/j.ejmech.2017.08.009	BT-474	1
38318365	10.1016/j.isci.2024.108907	Deoxynucleoside triphosphate triphosphohydrolase SAMHD1	1

Data from ChEMBL 36 via Core Engine