TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 321.76 | Formula: C18H12ClN3O
H donors: 0 H acceptors: 3 LogP: 3.63 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: N#C[C-](/C=C(/C(=O)c1ccc(cc1)Cl)\[n+]1cccc(c1)C)C#N
InChi: 1S/C18H12ClN3O/c1-13-3-2-8-22(12-13)17(9-14(10-20)11-21)18(23)15-4-6-16(19)7-5-15/h2-9,12H,1H3/b17-9-
InChiKey: BLNUXGSPMZOOGK-MFOYZWKCSA-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
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references

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
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0159	0.0616	0.158
Brugia malayi	TAR-binding protein	0.0917	0.39	0.39
Giardia lamblia	DNA repair protein RAD52	0.1424	0.6093	0.5
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0247	0.0998	0.5
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0247	0.0998	0.5
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0162	0.063	0.4744
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0085	0.0298	0.2987
Loa Loa (eye worm)	Smad1	0.0159	0.0616	0.0616
Brugia malayi	MH2 domain containing protein	0.0159	0.0616	0.0616
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0247	0.0998	0.5
Echinococcus multilocularis	GPCR, family 2	0.0196	0.0779	0.1997
Brugia malayi	MH1 domain containing protein	0.0088	0.031	0.031
Toxoplasma gondii	isocitrate dehydrogenase	0.0065	0.0213	0.177
Entamoeba histolytica	hypothetical protein	0.0254	0.1028	0.1687
Loa Loa (eye worm)	nuclear factor I	0.0088	0.031	0.031
Schistosoma mansoni	tar DNA-binding protein	0.0917	0.39	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0247	0.0998	1
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0065	0.0213	0.2137
Brugia malayi	MH2 domain containing protein	0.0159	0.0616	0.0616
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0196	0.0779	0.0779
Schistosoma mansoni	Smad4	0.0071	0.0237	0.0607
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0065	0.0213	0.0547
Loa Loa (eye worm)	MH1 domain-containing protein	0.0159	0.0616	0.0616
Onchocerca volvulus	Mothers against decapentaplegic homolog	0.0071	0.0237	0.5
Leishmania major	hypothetical protein, conserved	0.0026	0.0045	0.2088
Schistosoma mansoni	smad1 5 8 and	0.0159	0.0616	0.158
Echinococcus granulosus	mothers against decapentaplegic 2	0.0071	0.0237	0.0607
Schistosoma mansoni	hypothetical protein	0.0196	0.0779	0.1997
Schistosoma mansoni	hypothetical protein	0.0196	0.0779	0.1997
Echinococcus granulosus	smad	0.0159	0.0616	0.158
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0247	0.0998	1
Brugia malayi	hypothetical protein	0.0017	0.0004	0.0004
Brugia malayi	Isocitrate dehydrogenase	0.0065	0.0213	0.0213
Schistosoma mansoni	transcription factor LCR-F1	0.0254	0.1028	0.2636
Loa Loa (eye worm)	hypothetical protein	0.0088	0.031	0.031
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0196	0.0779	0.1997
Loa Loa (eye worm)	MH2 domain-containing protein	0.2328	1	1
Loa Loa (eye worm)	hypothetical protein	0.0247	0.0998	0.0998
Brugia malayi	MH1 domain containing protein	0.0159	0.0616	0.0616
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0196	0.0779	0.1997
Loa Loa (eye worm)	hypothetical protein	0.062	0.2613	0.2613
Schistosoma mansoni	tar DNA-binding protein	0.0917	0.39	1
Schistosoma mansoni	tar DNA-binding protein	0.0917	0.39	1
Echinococcus granulosus	mothers against decapentaplegic 5	0.0159	0.0616	0.158
Brugia malayi	Smad1	0.0159	0.0616	0.0616
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0247	0.0998	1
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0162	0.063	1
Brugia malayi	hypothetical protein	0.0026	0.0045	0.0045
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0085	0.0298	0.2987
Schistosoma mansoni	tar DNA-binding protein	0.0917	0.39	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0196	0.0779	0.1997
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0065	0.0213	0.0547
Brugia malayi	Probable ClpP-like protease	0.0247	0.0998	0.0998
Brugia malayi	latrophilin 2 splice variant baaae	0.0424	0.1764	0.1764
Entamoeba histolytica	hypothetical protein	0.0405	0.1684	0.2763
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0162	0.063	1
Schistosoma mansoni	peptidase Clp (S14 family)	0.0247	0.0998	0.2559
Echinococcus granulosus	GPCR family 2	0.0196	0.0779	0.1997
Echinococcus multilocularis	smad	0.0159	0.0616	0.158
Brugia malayi	RNA binding protein	0.0917	0.39	0.39
Schistosoma mansoni	Smad4	0.0071	0.0237	0.0607
Loa Loa (eye worm)	hypothetical protein	0.0424	0.1764	0.1764
Schistosoma mansoni	smad	0.0159	0.0616	0.158
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0065	0.0213	0.0547
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0917	0.39	0.39
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.0045	0.0446
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0065	0.0213	1
Brugia malayi	hypothetical protein	0.0254	0.1028	0.1028
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0159	0.0616	0.158
Echinococcus multilocularis	Smad4	0.0159	0.0616	0.158
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0254	0.1028	0.2636
Schistosoma mansoni	smad	0.0071	0.0237	0.0607
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0045	0.0446
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0045	0.2088
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.0045	0.2088
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0196	0.0779	0.0779
Schistosoma mansoni	smad1 5 8 and	0.0159	0.0616	0.158
Brugia malayi	Latrophilin receptor protein 2	0.0196	0.0779	0.0779
Brugia malayi	mothers against decapentaplegic homolog 3	0.0071	0.0237	0.0237
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0065	0.0213	1
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0065	0.0213	0.2137
Entamoeba histolytica	hypothetical protein	0.0254	0.1028	0.1687
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0247	0.0998	0.5
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0065	0.0213	1
Echinococcus granulosus	mothers against decapentaplegic 6	0.0071	0.0237	0.0607
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.062	0.2613	0.2613
Echinococcus multilocularis	isocitrate dehydrogenase	0.0065	0.0213	0.0547
Toxoplasma gondii	isocitrate dehydrogenase	0.0065	0.0213	0.177
Loa Loa (eye worm)	transcription factor SMAD2	0.2328	1	1
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0247	0.0998	0.2559
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.062	0.2613	0.2613
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0065	0.0213	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0045	0.0446
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0247	0.0998	0.2559
Echinococcus multilocularis	mothers against decapentaplegic 6	0.0071	0.0237	0.0607
Echinococcus multilocularis	mothers against decapentaplegic 2	0.0071	0.0237	0.0607
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0045	0.0045
Loa Loa (eye worm)	TAR-binding protein	0.0917	0.39	0.39
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0247	0.0998	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0196	0.0779	0.1997
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0159	0.0616	0.158
Loa Loa (eye worm)	RNA binding protein	0.0917	0.39	0.39
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0159	0.0616	0.158
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0045	0.2088
Entamoeba histolytica	Rad52/22 family double-strand break repair protein, putative	0.0405	0.1684	0.2763
Schistosoma mansoni	hypothetical protein	0.0424	0.1764	0.4523
Entamoeba histolytica	hypothetical protein	0.0254	0.1028	0.1687
Schistosoma mansoni	tar DNA-binding protein	0.0917	0.39	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0071	0.0237	0.0237
Loa Loa (eye worm)	MH2 domain-containing protein	0.0159	0.0616	0.0616
Entamoeba histolytica	hypothetical protein	0.0254	0.1028	0.1687
Toxoplasma gondii	hypothetical protein	0.0085	0.0298	0.2659
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0237	0.0237
Echinococcus granulosus	Smad4	0.0159	0.0616	0.158
Schistosoma mansoni	hypothetical protein	0.0196	0.0779	0.1997
Brugia malayi	MH1 domain containing protein	0.0159	0.0616	0.0616
Schistosoma mansoni	smad1 5 8 and	0.0159	0.0616	0.158
Brugia malayi	isocitrate dehydrogenase	0.0065	0.0213	0.0213
Schistosoma mansoni	hypothetical protein	0.0196	0.0779	0.1997
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0065	0.0213	0.0547
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0065	0.0213	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0065	0.0213	0.0213
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0254	0.1028	0.2636
Brugia malayi	MH2 domain containing protein	0.0071	0.0237	0.0237
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0247	0.0998	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.062	0.2613	0.2613
Brugia malayi	RNA recognition motif domain containing protein	0.0917	0.39	0.39
Schistosoma mansoni	hypothetical protein	0.0254	0.1028	0.2636
Echinococcus granulosus	tar DNA binding protein	0.0917	0.39	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0065	0.0213	0.0547
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0247	0.0998	1
Schistosoma mansoni	Smad4	0.0159	0.0616	0.158
Loa Loa (eye worm)	MH1 domain-containing protein	0.0071	0.0237	0.0237
Brugia malayi	MH1 domain containing protein	0.0088	0.031	0.031
Loa Loa (eye worm)	hypothetical protein	0.0196	0.0779	0.0779
Echinococcus granulosus	peptidase Clp S14 family	0.0162	0.063	0.1616
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0065	0.0213	0.0547
Entamoeba histolytica	DNA repair and recombination protein RAD52, putative	0.1424	0.6093	1
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0162	0.063	0.1616
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0247	0.0998	1
Echinococcus multilocularis	tar DNA binding protein	0.0917	0.39	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 17.7828 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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: CHEMBL1574173

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 1421792