Compound Detail

CHEMBL601757

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Cc1nc2c(=O)n(C)c(=O)nc-2n(C)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL601757
Phase	Preclinical
Structure Type	MOL
InChI Key	CPXHNWKHOFNPDO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

207.2

MW (Da)

-1.32

ALogP

HBA

HBD

82.7

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C8H9N5O2
MW	207.19
Aromatic Rings	0
Heavy Atoms	15
NP-Likeness	-1.03

Activity Summary

EC50 24 meas. best 7.68

IC50 22 meas. best 7.59

Kd 2 meas. best 6.44

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein RecA CHEMBL1741171	EC50	7.68	7.68	20.9	1
Unchecked CHEMBL612545	IC50	7.59	6.0558	25.6	12
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	7.43	7.43	37.5	1
Mothers against decapentaplegic homolog 3 CHEMBL1293258	IC50	7.42	7.42	38.0	1
Dihydrolipoyl dehydrogenase CHEMBL3988585	IC50	7.1	7.1	80.0	1
Unchecked CHEMBL612545	EC50	6.87	6.2122	136.0	9
Chikungunya virus CHEMBL4296563	EC50	6.72	6.71	190.0	2
Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 CHEMBL3885630	IC50	6.52	6.52	302.0	1
Unchecked CHEMBL612545	Kd	6.44	5.62	365.0	2
Yellow fever virus CHEMBL613731	EC50	6.43	6.405	370.0	2
Plasmodium falciparum CHEMBL364	EC50	6.4	6.315	398.0	2
RNA-editing ligase 1, mitochondrial CHEMBL4105928	IC50	6.39	6.39	410.8	1
BT-474 CHEMBL614529	IC50	6.05	6.05	900.0	1
Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736	EC50	5.94	5.94	1160.0	1
Sphingosine 1-phosphate receptor 2 CHEMBL2955	IC50	5.89	5.87	1274.0	2
Streptokinase A CHEMBL1293228	EC50	5.56	5.56	2766.0	1
Cysteine protease ATG4B CHEMBL1741221	IC50	5.43	5.43	3730.0	1
BJ CHEMBL614358	EC50	5.34	5.2967	4558.0	3
Streptococcus sp. 'group A' CHEMBL612389	EC50	5.32	5.32	4737.0	1
Mannose-6-phosphate isomerase CHEMBL2758	IC50	5.22	5.22	6088.0	1
Streptococcus CHEMBL612313	EC50	5.03	5.03	9310.0	1
Mitochondrial peptide methionine sulfoxide reductase CHEMBL2007622	EC50	4.2	4.2	63682.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	7.4	mL.min-1.g-1	Mus musculus
CL	0.0221	mL.min-1.kg-1	Mus musculus
CL	7.4	mL.min-1.g-1	Homo sapiens
CL	6.1	mL.min-1.kg-1	Homo sapiens
T1/2	3.107	hr	Mus musculus
T1/2	3.107	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein RecA	EC50	=	20.9	nM	7.68	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Unchecked	IC50	=	25.6	nM	7.59	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
Apoptotic protease-activating factor 1	IC50	=	37.5	nM	7.43	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
Mothers against decapentaplegic homolog 3	IC50	=	38.0	nM	7.42	PUBCHEM_BIOASSAY: SMAD Transcription Factor Inhibitors Dose Response Confirmatio...	-
Dihydrolipoyl dehydrogenase	IC50	=	80.0	nM	7.1	Inhibition Assay: The assay was performed in a manner similar to that described ...	-
Unchecked	EC50	=	136.0	nM	6.87	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Unchecked	IC50	=	170.0	nM	6.77	Inhibition of N-terminal His-tagged human PDI expressed in Escherichia coli BL21...	36940609
Chikungunya virus	EC50	=	190.0	nM	6.72	Antiviral activity against CHIKV S27 infected in Huh-7 cells assessed as reducti...	36940609
Chikungunya virus	EC50	=	200.0	nM	6.7	Antiviral activity against CHIKV infected in hamster BHK-21 cells assessed as in...	36940609
Unchecked	EC50	=	209.0	nM	6.68	PubChem BioAssay. Leishmania major promastigote EC50 determinations. (Class of...	-
Unchecked	EC50	=	235.0	nM	6.63	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Unchecked	EC50	=	251.0	nM	6.6	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Ras and Rab interactor 1/Tyrosine-protein kinase ABL1	IC50	=	302.03	nM	6.52	PUBCHEM_BIOASSAY: TRFRET-based biochemical high throughput dose response assay f...	-
Unchecked	Kd	=	365.0	nM	6.44	Binding affinity to His6-tagged TPR2A (unknown origin) assessed as reduction in ...	31663736
Yellow fever virus	EC50	=	370.0	nM	6.43	Antiviral activity against Yellow fever virus 17D infected in Huh-7 cells assess...	36940609
Plasmodium falciparum	EC50	=	398.0	nM	6.4	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ...	18579783
RNA-editing ligase 1, mitochondrial	IC50	=	410.76	nM	6.39	PubChem BioAssay. Fluorescence-based biochemical high throughput dose response a...	-
Yellow fever virus	EC50	=	420.0	nM	6.38	Antiviral activity against Yellow fever virus 17D infected in Huh-7 cells assess...	36940609
Unchecked	IC50	=	470.0	nM	6.33	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce...	-
Plasmodium falciparum	EC50	=	593.0	nM	6.23	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati...	18579783

Literature References

PubMed	DOI	Target Context	# Activities
36940609	10.1016/j.bmc.2023.117239	ADMET	16
36940609	10.1016/j.bmc.2023.117239	Chikungunya virus	6
36940609	10.1016/j.bmc.2023.117239	Huh-7	3
36940609	10.1016/j.bmc.2023.117239	Unchecked	3
18579783	10.1073/pnas.0802982105	Plasmodium falciparum	2
36940609	10.1016/j.bmc.2023.117239	Yellow fever virus	2
23859074	10.1021/jm400568p	Tyrosyl-DNA phosphodiesterase 2	2
31663736	10.1021/acs.jmedchem.9b00940	Unchecked	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/EOS300108	HepG2	1
36940609	10.1016/j.bmc.2023.117239	HepG2	1
36940609	10.1016/j.bmc.2023.117239	BHK-21	1
36940609	10.1016/j.bmc.2023.117239	Vero 76	1
36940609	10.1016/j.bmc.2023.117239	No relevant target	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
31411465	10.1021/acs.jmedchem.9b00723	Kelch-like ECH-associated protein 1	1
23859074	10.1021/jm400568p	DNA repair nuclease/redox regulator APEX1	1
23859074	10.1021/jm400568p	Tyrosyl-DNA phosphodiesterase 1	1
22096101	10.1126/science.1211936	Plasmodium yoelii	1
18579783	10.1073/pnas.0802982105	Huh-7	1

Data from ChEMBL 36 via Core Engine