TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 498.491 | Formula: C23H23N4O5PS
H donors: 1 H acceptors: 5 LogP: 4.69 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCOP(=O)(C(c1ccc(cc1)c1ccncc1)Nc1nc2c(s1)cc(cc2)[N+](=O)[O-])OCC
InChi: 1S/C23H23N4O5PS/c1-3-31-33(30,32-4-2)22(18-7-5-16(6-8-18)17-11-13-24-14-12-17)26-23-25-20-10-9-19(27(28)29)15-21(20)34-23/h5-15,22H,3-4H2,1-2H3,(H,25,26)
InChiKey: YVJUADXNQLNLEC-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
Brugia malayi	diaphorase	0.0018	0.0459	0.0596
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0295	1	1
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0059	0.1881	0.1814
Treponema pallidum	fructose-bisphosphate aldolase	0.0295	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0295	1	1
Trypanosoma cruzi	p450 reductase, putative	0.0154	0.5149	1
Giardia lamblia	Nitric oxide synthase, inducible	0.0137	0.4548	0.4285
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0095	0.3125	0.6069
Loa Loa (eye worm)	flavodoxin family protein	0.0059	0.1881	0.3443
Trypanosoma cruzi	NADPH--cytochrome P450 reductase, putative	0.0059	0.1881	0.3033
Loa Loa (eye worm)	diaphorase	0.0018	0.0459	0.0588
Brugia malayi	Cytochrome b5-like Heme/Steroid binding domain containing protein	0.0018	0.0459	0.0596
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0137	0.4548	0.4502
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0095	0.3125	0.5938
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0154	0.5149	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0295	1	1
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0154	0.5149	1
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0154	0.5149	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0154	0.5149	1
Trichomonas vaginalis	sulfite reductase, putative	0.0154	0.5149	0.5109
Leishmania major	cytochrome P450 reductase, putative	0.0137	0.4548	0.8717
Brugia malayi	FAD binding domain containing protein	0.0154	0.5149	1
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0059	0.1881	0.1814
Echinococcus multilocularis	NADH cytochrome b5 reductase 3	0.0018	0.0459	0.0702
Echinococcus granulosus	cytochrome b5 reductase 4	0.0018	0.0459	0.0702
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0059	0.1881	0.1814
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0154	0.5149	1
Trypanosoma brucei	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0059	0.1881	0.3033
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0154	0.5149	1
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0154	0.5149	1
Schistosoma mansoni	cytochrome B5	0.0018	0.0459	0.0891
Plasmodium falciparum	nitric oxide synthase, putative	0.0154	0.5149	1
Toxoplasma gondii	flavodoxin domain-containing protein	0.0076	0.2483	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0295	1	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0165	0.012
Giardia lamblia	Hypothetical protein	0.0137	0.4548	0.4285
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0295	1	1
Plasmodium falciparum	NADPH--cytochrome P450 reductase, putative	0.0059	0.1881	0.3033
Schistosoma mansoni	cpg binding protein	0.0031	0.0911	0.1768
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0105	0.0203
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0154	0.5149	1
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0154	0.5149	1
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0154	0.5149	1
Loa Loa (eye worm)	cytochrome b5 reductase 4	0.0018	0.0459	0.0588
Echinococcus multilocularis	cpg binding protein	0.0031	0.0911	0.1598
Leishmania major	p450 reductase, putative	0.0154	0.5149	1
Schistosoma mansoni	cpg binding protein	0.0031	0.0911	0.1768
Schistosoma mansoni	cpg binding protein	0.0029	0.0854	0.1658
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0144	0.4812	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0295	1	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.0854	0.1381
Brugia malayi	CXXC zinc finger family protein	0.0029	0.0854	0.1388
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0059	0.1881	0.3033
Onchocerca volvulus		0.0029	0.0854	1
Loa Loa (eye worm)	hypothetical protein	0.0154	0.5149	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0295	1	1
Echinococcus multilocularis	methionine synthase reductase	0.0095	0.3125	0.5987
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0154	0.5149	1
Echinococcus granulosus	cpg binding protein	0.0031	0.0911	0.1598
Plasmodium vivax	hypothetical protein, conserved	0.0059	0.1881	0.3033
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0078	0.2523	0.49
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0295	1	1
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0059	0.1881	0.1814
Plasmodium falciparum	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0059	0.1881	0.3033
Treponema pallidum	flavodoxin	0.0059	0.1881	0.1491
Echinococcus granulosus	methionine synthase reductase	0.0095	0.3125	0.5987
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0144	0.4812	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.0295	1	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0055	0.1745	0.6356
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0154	0.5149	1
Leishmania major	hypothetical protein, conserved	0.0059	0.1881	0.3033
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0062	0.1971	0.3828
Chlamydia trachomatis	sulfite reductase	0.0095	0.3125	1
Brugia malayi	flavodoxin family protein	0.0154	0.5149	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0154	0.5149	1
Schistosoma mansoni	diflavin oxidoreductase	0.0076	0.2483	0.4822
Schistosoma mansoni	NADH-cytochrome B5 reductase	0.0018	0.0459	0.0891
Schistosoma mansoni	cytochrome P450 reductase	0.0154	0.5149	1
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0059	0.1881	0.3033
Echinococcus granulosus	NADH cytochrome b5 reductase 3	0.0018	0.0459	0.0702
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0165	0.012
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0295	1	1
Brugia malayi	FAD binding domain containing protein	0.0095	0.3125	0.5941
Plasmodium vivax	flavodoxin domain containing protein	0.0137	0.4548	0.8717
Echinococcus granulosus	cytochrome b5 reductase 4	0.0018	0.0459	0.0702
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0154	0.5149	1
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0154	0.5149	1
Echinococcus multilocularis	cytochrome b5 reductase 4	0.0018	0.0459	0.0702
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0144	0.4812	0.9281
Brugia malayi	flavodoxin family protein	0.0059	0.1881	0.3448
Toxoplasma gondii	flavodoxin domain-containing protein	0.0076	0.2483	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI (ADMET)	= 0 %	Growth inhibition of human HEK293 cells at 1 uM after 24 hrs by MTT assay relative to control	ChEMBL.	22136905
GI (ADMET)	= 0.3 %	Growth inhibition of human HEK293 cells at 10 uM after 24 hrs by MTT assay relative to control	ChEMBL.	22136905
GI (functional)	= 0.9 %	Growth inhibition of human K562 cells at 1 uM after 24 hrs by MTT assay relative to control	ChEMBL.	22136905
GI (functional)	= 18.9 %	Growth inhibition of human K562 cells at 10 uM after 24 hrs by MTT assay relative to control	ChEMBL.	22136905
GI (functional)	= 34.4 %	Growth inhibition of human COLO205 cells at 1 uM after 24 hrs by MTT assay relative to control	ChEMBL.	22136905
GI (functional)	= 48.1 %	Growth inhibition of human COLO205 cells at 10 uM after 24 hrs by MTT assay relative to control	ChEMBL.	22136905
IC50 (functional)	= 10 uM	Cytotoxicity against human COLO205 cells after 24 hrs by MTT assay	ChEMBL.	22136905
IC50 (functional)	= 31 uM	Cytotoxicity against human K562 cells after 24 hrs by MTT assay	ChEMBL.	22136905

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	22136905

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: CHEMBL1927109

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1566355