TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 342.391 | Formula: C22H18N2O2
H donors: 1 H acceptors: 2 LogP: 4 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Oc1ccccc1C1=NN(C(C1)c1ccccc1)C(=O)c1ccccc1
InChi: 1S/C22H18N2O2/c25-21-14-8-7-13-18(21)19-15-20(16-9-3-1-4-10-16)24(23-19)22(26)17-11-5-2-6-12-17/h1-14,20,25H,15H2
InChiKey: HQTNORLBPXYIDS-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0022	0.0923	0.053
Brugia malayi	Carboxylesterase family protein	0.0022	0.0923	0.0923
Schistosoma mansoni	cytochrome P450 reductase	0.0026	0.1214	0.1108
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0923	0.0923
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0023	0.099	0.8159
Echinococcus granulosus	acetylcholinesterase	0.0133	0.916	1
Entamoeba histolytica	type A flavoprotein, putative	0.001	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0923	0.0923
Schistosoma mansoni	acetylcholinesterase	0.0022	0.0923	0.0783
Echinococcus multilocularis	para nitrobenzyl esterase	0.0022	0.0923	0.053
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0026	0.1214	0.0865
Loa Loa (eye worm)	hypothetical protein	0.0026	0.1214	0.1214
Brugia malayi	Carboxylesterase family protein	0.0133	0.916	0.916
Loa Loa (eye worm)	acetylcholinesterase 1	0.0133	0.916	0.916
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0026	0.1214	0.0865
Entamoeba histolytica	type A flavoprotein, putative	0.001	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0923	0.0923
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0133	0.916	1
Giardia lamblia	Nitric oxide synthase, inducible	0.0023	0.099	0.5
Onchocerca volvulus		0.0022	0.0923	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0133	0.916	1
Treponema pallidum	flavodoxin	0.001	0	0.5
Onchocerca volvulus		0.0022	0.0923	0.5
Trichomonas vaginalis	sulfite reductase, putative	0.0026	0.1214	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0022	0.0923	0.053
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0016	0.0462	0.0267
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0026	0.1214	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0022	0.0923	0.7602
Entamoeba histolytica	type A flavoprotein, putative	0.001	0	0.5
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0026	0.1214	1
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0026	0.1214	1
Chlamydia trachomatis	sulfite reductase	0.0016	0.0462	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0022	0.0923	0.0783
Brugia malayi	Carboxylesterase family protein	0.0022	0.0923	0.0923
Schistosoma mansoni	gliotactin	0.0022	0.0923	0.0783
Echinococcus granulosus	para nitrobenzyl esterase	0.0022	0.0923	0.053
Brugia malayi	hypothetical protein	0.0022	0.0923	0.0923
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0923	0.0923
Echinococcus multilocularis	carboxylesterase 5A	0.0133	0.916	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0022	0.0923	0.053
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0016	0.0462	0.0462
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0022	0.0923	0.5
Brugia malayi	flavodoxin family protein	0.0026	0.1214	0.1214
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0923	0.0923
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0026	0.1214	0.1214
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	1	1
Echinococcus granulosus	neuroligin	0.0022	0.0923	0.053
Brugia malayi	Carboxylesterase family protein	0.0133	0.916	0.916
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0022	0.0923	0.0783
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0026	0.1214	1
Plasmodium falciparum	nitric oxide synthase, putative	0.0026	0.1214	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0022	0.0923	0.0783
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0923	0.0923
Brugia malayi	Carboxylesterase family protein	0.0022	0.0923	0.0923
Leishmania major	cytochrome P450 reductase, putative	0.0023	0.099	0.8159
Echinococcus multilocularis	acetylcholinesterase	0.0133	0.916	1
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0026	0.1214	1
Toxoplasma gondii	flavodoxin domain-containing protein	0.0013	0.0223	0.5
Entamoeba histolytica	type A flavoprotein, putative	0.001	0	0.5
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0026	0.1214	1
Loa Loa (eye worm)	carboxylesterase	0.0022	0.0923	0.0923
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0013	0.0238	0.0017
Toxoplasma gondii	flavodoxin domain-containing protein	0.0013	0.0223	0.5
Giardia lamblia	Hypothetical protein	0.0023	0.099	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0022	0.0923	0.7602
Echinococcus granulosus	carboxylesterase 5A	0.0133	0.916	1
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0026	0.1214	1
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0026	0.1214	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0022	0.0923	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	1	1
Loa Loa (eye worm)	hypothetical protein	0.0133	0.916	0.916
Leishmania major	p450 reductase, putative	0.0026	0.1214	1
Echinococcus granulosus	acetylcholinesterase	0.0133	0.916	1
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0026	0.1214	1
Onchocerca volvulus		0.0022	0.0923	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0022	0.0923	0.5
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0923	0.0923
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0026	0.1214	0.0865
Brugia malayi	Carboxylesterase family protein	0.0022	0.0923	0.0923
Loa Loa (eye worm)	carboxylesterase	0.0022	0.0923	0.0923
Trypanosoma cruzi	p450 reductase, putative	0.0026	0.1214	1
Brugia malayi	FAD binding domain containing protein	0.0016	0.0462	0.0462
Loa Loa (eye worm)	carboxylesterase	0.0133	0.916	0.916
Echinococcus granulosus	BC026374 protein S09 family	0.0022	0.0923	0.053
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0026	0.1214	0.0865
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0026	0.1214	1
Onchocerca volvulus		0.0022	0.0923	0.5
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0022	0.0923	0.0783
Echinococcus multilocularis	neuroligin	0.0022	0.0923	0.053
Loa Loa (eye worm)	hypothetical protein	0.0133	0.916	0.916
Brugia malayi	FAD binding domain containing protein	0.0026	0.1214	0.1214
Entamoeba histolytica	type A flavoprotein, putative	0.001	0	0.5
Onchocerca volvulus		0.0022	0.0923	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0022	0.0923	0.0783
Plasmodium vivax	flavodoxin domain containing protein	0.0023	0.099	0.8159

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	5.8584 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	13.1154 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	17.7828 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	20.5962 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1331487

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1242081