Compound Detail

CHEMBL578512

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cn1ncnc2c(=O)n(C)c(=O)nc1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL578512
Phase	Preclinical
Structure Type	MOL
InChI Key	SLGRAIAQIAUZAQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

193.2

MW (Da)

-1.63

ALogP

HBA

HBD

82.7

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C7H7N5O2
MW	193.17
Aromatic Rings	0
Heavy Atoms	14
NP-Likeness	-1.17

Activity Summary

IC50 31 meas. best 7.66

Ki 20 meas. best 5.44

EC50 10 meas. best 6.33

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	7.66	7.66	22.0	1
Plasmodium yoelii CHEMBL612889	IC50	6.99	6.99	102.8	1
Heat shock protein HSP90 CHEMBL2095165	IC50	6.62	6.62	238.1	1
Unchecked CHEMBL612545	IC50	6.54	5.9509	290.0	11
Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 CHEMBL3885630	IC50	6.49	6.49	323.1	1
Unchecked CHEMBL612545	EC50	6.33	6.152	470.0	5
Plasmodium falciparum CHEMBL364	EC50	6.32	6.32	481.0	1
Lysine-specific demethylase 4C CHEMBL6175	IC50	6.3	6.285	500.0	2
TCF4-CTNNB1 complex CHEMBL3885541	IC50	6.1	6.1	800.0	2
NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506	IC50	6.06	6.06	870.0	1
No relevant target CHEMBL2362975	EC50	6.0	6.0	1000.0	1
Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889	IC50	5.87	5.87	1350.0	1
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	5.87	5.87	1360.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	5.68	5.5833	2100.0	3
Dual specificity protein phosphatase 6 CHEMBL5511	IC50	5.63	5.63	2320.0	1
Lysine-specific demethylase 4A CHEMBL5896	IC50	5.6	5.6	2500.0	2
HCT-116 CHEMBL394	IC50	5.54	5.54	2860.0	1
Catenin beta-1 CHEMBL5866	Ki	5.44	5.3375	3650.0	8
TCF4/beta-catenin CHEMBL3038511	Ki	5.44	5.3375	3650.0	4
HepG2 CHEMBL395	IC50	5.35	5.35	4500.0	1
Cadherin-1/Transcription factor 7-like 2 CHEMBL3885533	Ki	4.89	4.795	13000.0	2
Unchecked CHEMBL612545	Ki	4.88	4.5867	13300.0	3
NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462	IC50	4.84	4.84	14400.0	1
Catenin beta-1 CHEMBL5866	IC50	4.52	4.495	30000.0	2
Adenomatous polyposis coli protein/Transcription factor 7-like 2 CHEMBL3885511	Ki	4.18	4.18	66000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	22.0	nM	7.66	Antiproliferative activity against human A549 cells assessed as reduction in cel...	31784197
Plasmodium yoelii	IC50	=	102.8	nM	6.99	NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ...	22096101
Heat shock protein HSP90	IC50	=	238.1	nM	6.62	PUBCHEM_BIOASSAY: Tumor Hsp90 Inhibitors Dose Response Confirmation. (Class of a...	-
Unchecked	IC50	=	290.0	nM	6.54	Antagonist activity at Beta-catenin/TCF in rat IEC-6 cells assessed as inhibitio...	24060489
Ras and Rab interactor 1/Tyrosine-protein kinase ABL1	IC50	=	323.05	nM	6.49	PUBCHEM_BIOASSAY: TRFRET-based biochemical high throughput dose response assay f...	-
Unchecked	IC50	=	330.0	nM	6.48	Antagonist activity at Beta-catenin/TCF in rat IEC-6 cells assessed as inhibitio...	24060489
Unchecked	EC50	=	470.0	nM	6.33	PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel...	-
Plasmodium falciparum	EC50	=	481.0	nM	6.32	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ...	18579783
Unchecked	EC50	=	492.0	nM	6.31	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
Lysine-specific demethylase 4C	IC50	=	500.0	nM	6.3	Inhibition of KDM4C (unknown origin)	31784197
Unchecked	IC50	=	510.0	nM	6.29	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
Lysine-specific demethylase 4C	IC50	=	541.0	nM	6.27	Inhibition of KDM4C (unknown origin) using methylated H3 peptide as substrate by...	31784197
Unchecked	EC50	=	640.0	nM	6.19	PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce...	-
Unchecked	IC50	=	741.0	nM	6.13	PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi...	-
TCF4-CTNNB1 complex	IC50	=	800.0	nM	6.1	Inhibition of human GST tagged Tcf4/beta catenin interaction after 2 hrs using f...	26944615
TCF4-CTNNB1 complex	IC50	=	800.0	nM	6.1	Inhibition of human beta-Catenin/GST-tagged TCF4 (unknown origin) protein-protei...	36183504
Unchecked	EC50	=	850.0	nM	6.07	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
NAD-dependent protein deacetylase sirtuin-1	IC50	=	870.0	nM	6.06	Inhibition of human SIRT1 using biotinylated peptide with an acetylated FLAG seq...	27153347
No relevant target	EC50	=	1000.0	nM	6.0	Induction of ROS generation assessed as generation of H2O2 measured as oxidation...	-
Unchecked	IC50	=	1110.0	nM	5.96	PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c...	-

Literature References

PubMed	DOI	Target Context	# Activities
25985283	10.1021/acs.jmedchem.5b00223	Catenin beta-1	5
24900664	10.1021/ml300367f	Unchecked	4
-	10.1039/C3MD00149K	NON-PROTEIN TARGET	4
31784197	10.1016/j.bmc.2019.115128	ADMET	3
22096101	10.1126/science.1211936	Plasmodium yoelii	3
31784197	10.1016/j.bmc.2019.115128	Unchecked	2
24900664	10.1021/ml300367f	Adenomatous polyposis coli protein/Transcription factor 7-like 2	2
24900664	10.1021/ml300367f	Cadherin-1/Transcription factor 7-like 2	2
24900664	10.1021/ml300367f	TCF4/beta-catenin	2
31784197	10.1016/j.bmc.2019.115128	Lysine-specific demethylase 4C	2
18579783	10.1073/pnas.0802982105	Plasmodium falciparum	2
24060489	10.1016/j.bmcl.2013.08.111	Unchecked	2
24060489	10.1016/j.bmcl.2013.08.111	DLD-1	1
27153347	10.1016/j.ejmech.2016.04.063	NAD-dependent protein deacetylase sirtuin-2	1
27153347	10.1016/j.ejmech.2016.04.063	NAD-dependent protein deacetylase sirtuin-1	1
36183504	10.1016/j.ejmech.2022.114789	TCF4-CTNNB1 complex	1
-	10.1039/C3MD00149K	No relevant target	1
24060489	10.1016/j.bmcl.2013.08.111	RKO	1
23566764	10.1016/j.bmc.2013.02.050	Catenin beta-1	1
18579783	10.1073/pnas.0802982105	Unchecked	1

Data from ChEMBL 36 via Core Engine