TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 192.175 | Formula: C8H8N4O2
H donors: 1 H acceptors: 3 LogP: -0.77 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc2c(c1)[n+]([O-])c(n[n+]2[O-])N
InChi: 1S/C8H8N4O2/c1-5-2-3-6-7(4-5)11(13)8(9)10-12(6)14/h2-4H,1H3,(H2,9,10)
InChiKey: BQGKKNVBQGAZPP-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	hypothetical protein	0.0036	0.5585	1
Echinococcus multilocularis	conserved hypothetical protein	0.0018	0.0477	0.0491
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.8284	0.8518
Entamoeba histolytica	hypothetical protein	0.0036	0.5585	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0051	0.9724	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0022	0.1827	0.1827
Schistosoma mansoni	hypothetical protein	0.0018	0.0477	0.0491
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.8284	0.8518
Onchocerca volvulus		0.0039	0.6508	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0051	0.9724	1
Entamoeba histolytica	hypothetical protein	0.0036	0.5585	1
Onchocerca volvulus		0.0039	0.6508	0.5
Brugia malayi	hypothetical protein	0.0039	0.6508	0.6508
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.8284	0.8284
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0891	0.5
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0051	0.9724	1
Plasmodium vivax	apical sushi protein, putative	0.0039	0.6508	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0891	0.5
Schistosoma mansoni	c4b-binding protein beta chain	0.0039	0.6508	0.6692
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.5585	0.5743
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.8284	0.8518
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.9724	1
Echinococcus granulosus	mitogen activated protein kinase 3	0.0051	0.9724	1
Echinococcus granulosus	mitogen activated protein kinase	0.0051	0.9724	1
Toxoplasma gondii	rhoptry neck protein RON1	0.0039	0.6508	0.6359
Onchocerca volvulus		0.0039	0.6508	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.8284	0.8284
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0022	0.1827	0.1827
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0022	0.1827	0.1827
Schistosoma mansoni	ap endonuclease	0.0019	0.0891	0.0916
Echinococcus multilocularis	nephrin	0.0018	0.0477	0.0491
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0022	0.1827	0.1827
Onchocerca volvulus		0.0039	0.6508	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.8284	0.8518
Onchocerca volvulus		0.0039	0.6508	0.5
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0051	0.9724	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.6508	0.6508
Loa Loa (eye worm)	hypothetical protein	0.0039	0.6508	0.6508
Echinococcus granulosus	Immunoglobulin	0.0018	0.0477	0.0491
Brugia malayi	hypothetical protein	0.0039	0.6508	0.6508
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.9419	0.9419
Echinococcus multilocularis	Immunoglobulin	0.0018	0.0477	0.0491
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0051	0.9724	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.6508	0.6508
Loa Loa (eye worm)	hypothetical protein	0.0052	1	1
Brugia malayi	hypothetical protein	0.0039	0.6508	0.6508
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0891	0.0916
Echinococcus multilocularis	mitogen activated protein kinase	0.0051	0.9724	1
Echinococcus multilocularis	C type lectin domian containing protein	0.0039	0.6508	0.6692
Echinococcus multilocularis	c4b binding protein beta chain	0.0039	0.6508	0.6692
Schistosoma mansoni	hypothetical protein	0.0034	0.506	0.5203
Onchocerca volvulus		0.0039	0.6508	0.5
Brugia malayi	hypothetical protein	0.0036	0.5585	0.5585
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0891	0.0891
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.9724	1
Entamoeba histolytica	hypothetical protein	0.0036	0.5585	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.6508	0.6508
Brugia malayi	Sushi domain	0.0039	0.6508	0.6508
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0051	0.9724	1
Schistosoma mansoni	hypothetical protein	0.0036	0.5585	0.5743
Echinococcus granulosus	C type lectin domian containing protein	0.0039	0.6508	0.6692
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.506	0.506
Schistosoma mansoni	hypothetical protein	0.0018	0.0477	0.0491
Loa Loa (eye worm)	hypothetical protein	0.0039	0.6508	0.6508
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.8284	0.8518
Brugia malayi	MAP kinase sur-1	0.0051	0.9724	0.9724
Plasmodium falciparum	apical sushi protein	0.0039	0.6508	1
Onchocerca volvulus		0.0039	0.6508	0.5
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0891	0.5
Brugia malayi	hypothetical protein	0.0039	0.6508	0.6508
Loa Loa (eye worm)	pregnancy-associated plasma protein-E	0.0039	0.6508	0.6508
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.8284	0.8518
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.8284	0.8518
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.9724	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.9419	0.9419
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.9419	0.9419
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0051	0.9724	1
Giardia lamblia	Kinase, CMGC MAPK	0.0051	0.9724	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.6508	0.6508
Echinococcus granulosus	c4b binding protein beta chain	0.0039	0.6508	0.6692
Onchocerca volvulus		0.0039	0.6508	0.5
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0051	0.9724	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.6508	0.6508
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.9724	1
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0891	0.5
Onchocerca volvulus		0.0039	0.6508	0.5
Toxoplasma gondii	rhoptry neck protein RON9	0.0039	0.6508	0.6359
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.5585	0.5743
Echinococcus granulosus	irregular chiasm roughest protein	0.0018	0.0477	0.0491
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.9419	0.9419
Brugia malayi	hypothetical protein	0.0039	0.6508	0.6508
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0891	0.0891
Brugia malayi	hypothetical protein	0.0022	0.1827	0.1827
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0051	0.9724	1
Echinococcus granulosus	nephrin	0.0018	0.0477	0.0491
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0051	0.9724	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.5585	0.5743
Echinococcus multilocularis	irregular chiasm roughest protein immunoglobulin set domain containing protein	0.0018	0.0477	0.0491
Loa Loa (eye worm)	hypothetical protein	0.0034	0.506	0.506
Echinococcus granulosus	nephrin	0.0018	0.0477	0.0491
Loa Loa (eye worm)	hypothetical protein	0.0046	0.8449	0.8449
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0051	0.9724	0.9724
Brugia malayi	hypothetical protein	0.0039	0.6508	0.6508
Onchocerca volvulus		0.0039	0.6508	0.5
Brugia malayi	pregnancy-associated plasma protein-A	0.0039	0.6508	0.6508
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0891	0.0916
Schistosoma mansoni	ap endonuclease	0.0019	0.0891	0.0916
Brugia malayi	hypothetical protein	0.0039	0.6508	0.6508
Trypanosoma brucei	protein kinase, putative	0.0051	0.9724	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)	= 90 um	Drug penetration in anoxic human HT29 cells assessed as penetration half distance	ChEMBL.	18001018
Activity (ADMET)	= 90 um	Drug penetration in anoxic human HT29 cells assessed as penetration half distance	ChEMBL.	18001018
Activity (functional)	= 61.9 uM.hr	Effect on human HT29 cells under hypoxic conditions assessed as drug level causing 10% clonogenic survival	ChEMBL.	18001018
Activity (functional)	= 61.9 uM.hr	Effect on human HT29 cells under hypoxic conditions assessed as drug level causing 10% clonogenic survival	ChEMBL.	18001018
AUC (ADMET)	= 11300 uM.min	AUC in CD1 mouse at 1000 umol/kg, ip	ChEMBL.	18001018
AUC (ADMET)	= 11300 uM.min	AUC in CD1 mouse at 1000 umol/kg, ip	ChEMBL.	18001018
C10 (functional)	= 17.4 uM	Concentration required to reduce plating efficiency to 10 percent of controls, under hypoxic conditions in mouse SCCVII tumor cells.	ChEMBL.	12502371
C10 (functional)	= 2901 uM	Concentration required to reduce plating efficiency to 10 percent of controls, under aerobic conditions in mouse SCCVII tumor cells.	ChEMBL.	12502371
Cmax (ADMET)	= 198.5 uM	Cmax in CD1 mouse at 1000 umol/kg, ip	ChEMBL.	18001018
Cmax (ADMET)	= 198.5 uM	Cmax in CD1 mouse at 1000 umol/kg, ip	ChEMBL.	18001018
D (ADMET)	= 5.43	Diffussion coefficient, D of the compound in HT29 multicellular layers	ChEMBL.	18001018
GI50 (functional)	-4.425	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.199	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
HCR (functional)	= 35.8	Interexperimental difference between the hypoxic and aerobic cytotoxicity using human adenocarcinoma HT-29 cell line	ChEMBL.	12502371
HCR (functional)	= 42.6	Interexperimental difference between the hypoxic and aerobic cytotoxicity using murine SCCVII cell line	ChEMBL.	12502371
HCR (functional)	= 166.7	Intraexperimental difference between the hypoxic and aerobic cytotoxicity in mouse SCCVII tumor cells	ChEMBL.	12502371
IC50 (functional)	= 5.6 uM	Inhibitory concentration against murine SCCVII cell line under hypoxic condition	ChEMBL.	12502371
IC50 (functional)	= 5.6 uM	Inhibitory concentration against murine SCCVII cell line under hypoxic condition	ChEMBL.	12502371
IC50 (functional)	= 12.9 uM	Inhibitory concentration against human adenocarcinoma HT-29 cell line under hypoxic condition	ChEMBL.	12502371
IC50 (functional)	= 12.9 uM	Cytotoxicity against human HT29 cells under hypoxic conditions after 4 hrs	ChEMBL.	18001018
IC50 (functional)	= 12.9 uM	Inhibitory concentration against human adenocarcinoma HT-29 cell line under hypoxic condition	ChEMBL.	12502371
IC50 (functional)	= 12.9 uM	Cytotoxicity against human HT29 cells under hypoxic conditions after 4 hrs	ChEMBL.	18001018
IC50 (functional)	= 217 uM	Inhibitory concentration against murine SCCVII cell line under aerobic condition	ChEMBL.	12502371
IC50 (functional)	= 217 uM	Inhibitory concentration against murine SCCVII cell line under aerobic condition	ChEMBL.	12502371
IC50 (functional)	= 469 uM	Inhibitory concentration against human adenocarcinoma HT-29 cell line under aerobic condition	ChEMBL.	12502371
IC50 (functional)	= 469 uM	Inhibitory concentration against human adenocarcinoma HT-29 cell line under aerobic condition	ChEMBL.	12502371
LCK (functional)	= 0.39	Antitumor activity against human HT29 cells implanted in CD1 mouse assessed as clonogenic survival at 1000 umol/kg, ip after 18 hrs relative to control	ChEMBL.	18001018
LCK (functional)	= 2.16	Antitumor activity against human HT29 cells implanted in CD1 mouse at 1000 umol/kg, ip administered 5 mins after irradiation by excision assay relative to radiation alone	ChEMBL.	18001018
logP (ADMET)	= 0.068	Partition coefficient in multicellular layers of HT-29 human colon carcinoma cells	ChEMBL.	15715475
logP (ADMET)	= 0.21	Partition coefficient (logP)	ChEMBL.	12502371
MTD (ADMET)	= 1000 uM/g	Toxicity in ip dosed CD1 mouse	ChEMBL.	18001018
MTD (ADMET)	= 1000 uM/g	Toxicity in ip dosed CD1 mouse	ChEMBL.	18001018
Ratio IC50 (functional)	= 36	Ratio of IC50 for HT29 cells under oxic conditions to hypoxic conditions after 4 hrs	ChEMBL.	18001018
RHT (functional)	= 0.4	Interexperimental ratio of hypoxic TPZ C10 to hypoxic BTO C10 using murine SCCVII cell line	ChEMBL.	12502371
RHT (functional)	= 0.4	Interexperimental ratio of hypoxic TPZ C10 to hypoxic BTO C10 using human adenocarcinoma HT-29 cell line	ChEMBL.	12502371
RHT (functional)	= 0.58	Intraexperimental ratio of hypoxic TPZ C10 to hypoxic BTO C10 in mouse SCCVII tumor cells.	ChEMBL.	12502371
Solubility	= 3 mM	Solubility in culture medium in presence of 5% fetal calf serum	ChEMBL.	18001018
t1/2 (ADMET)	= 34.1 min	Half life in CD1 mouse at 1000 umol/kg, ip	ChEMBL.	18001018
T1/2 (ADMET)	= 34.1 min	Half life in CD1 mouse at 1000 umol/kg, ip	ChEMBL.	18001018

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	12502371
Homo sapiens	ChEMBL23	12502371

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL53592

Bibliographic References

3 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 77241