TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 399.273 | Formula: C20H16Cl2N4O
H donors: 1 H acceptors: 2 LogP: 5.14 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)n1[nH]c(c(c1=O)c1cc(nn1c1ccc(cc1)Cl)C)C
InChi: 1S/C20H16Cl2N4O/c1-12-11-18(25(23-12)16-7-3-14(21)4-8-16)19-13(2)24-26(20(19)27)17-9-5-15(22)6-10-17/h3-11,24H,1-2H3
InChiKey: SRJBHCHZOXMQFN-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Streptococcus pyogenes serotype M1	Streptokinase A	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Plasmodium yoelii	basic transcription factor 3, putative	Get druggable targets OG5_127333	All targets in OG5_127333
Trypanosoma brucei	transcription factor BTF3, putative	Get druggable targets OG5_127333	All targets in OG5_127333
Cryptosporidium parvum	BTF domain, basal transcription factor	Get druggable targets OG5_127333	All targets in OG5_127333
Babesia bovis	NAC domain containing protein	Get druggable targets OG5_127333	All targets in OG5_127333
Entamoeba histolytica	hypothetical protein	Get druggable targets OG5_127333	All targets in OG5_127333
Trypanosoma brucei gambiense	nascent polypeptide associated complex alpha subunit, putative	Get druggable targets OG5_127333	All targets in OG5_127333
Leishmania major	basic transcription factor 3a, putative	Get druggable targets OG5_127333	All targets in OG5_127333
Plasmodium berghei	transcription factor 3b, putative	Get druggable targets OG5_127333	All targets in OG5_127333
Echinococcus granulosus	transcription factor btf3	Get druggable targets OG5_127333	All targets in OG5_127333
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_127333	All targets in OG5_127333
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_127333	All targets in OG5_127333
Leishmania infantum	basic transcription factor 3a, putative	Get druggable targets OG5_127333	All targets in OG5_127333
Trypanosoma cruzi	transcription factor btf3, putative	Get druggable targets OG5_127333	All targets in OG5_127333
Cryptosporidium hominis	NAC domain protein	Get druggable targets OG5_127333	All targets in OG5_127333
Leishmania braziliensis	basic transcription factor 3a, putative	Get druggable targets OG5_127333	All targets in OG5_127333
Plasmodium falciparum	basic transcription factor 3b, putative	Get druggable targets OG5_127333	All targets in OG5_127333
Leishmania donovani	transcription factor btf3, putative	Get druggable targets OG5_127333	All targets in OG5_127333
Brugia malayi	beta-NAC-like protein	Get druggable targets OG5_127333	All targets in OG5_127333
Schistosoma japonicum	ko:K01527 nascent polypeptide-associated complex subunit beta, putative	Get druggable targets OG5_127333	All targets in OG5_127333
Candida albicans	similar to S. cerevisiae GAL4 enhancer protein EGD1 (YPL037C) subunit alpha of the nascent polypeptide-associated chaperone comp	Get druggable targets OG5_127333	All targets in OG5_127333
Theileria parva	transcription factor BTF3, putative	Get druggable targets OG5_127333	All targets in OG5_127333
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_127333	All targets in OG5_127333
Entamoeba histolytica	transcription factor BTF3, putative	Get druggable targets OG5_127333	All targets in OG5_127333
Loa Loa (eye worm)	ICD-1 protein	Get druggable targets OG5_127333	All targets in OG5_127333
Trypanosoma cruzi	transcription factor btf3, putative	Get druggable targets OG5_127333	All targets in OG5_127333
Plasmodium vivax	basic transcription factor 3b, putative	Get druggable targets OG5_127333	All targets in OG5_127333
Plasmodium knowlesi	basic transcription factor 3b, putative	Get druggable targets OG5_127333	All targets in OG5_127333
Schistosoma mansoni	transcription factor btf3	Get druggable targets OG5_127333	All targets in OG5_127333
Neospora caninum	hypothetical protein	Get druggable targets OG5_127333	All targets in OG5_127333
Candida albicans	similar to S. cerevisiae GAL4 enhancer protein EGD1 (YPL037C) subunit alpha of the nascent polypeptide-associated chaperone comp	Get druggable targets OG5_127333	All targets in OG5_127333
Leishmania mexicana	basic transcription factor 3a, putative	Get druggable targets OG5_127333	All targets in OG5_127333
Echinococcus multilocularis	transcription factor btf3	Get druggable targets OG5_127333	All targets in OG5_127333
Toxoplasma gondii	NAC domain-containing protein	Get druggable targets OG5_127333	All targets in OG5_127333

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
Mycobacterium tuberculosis	Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie	0.0129	0.2904	0.2818
Mycobacterium ulcerans	bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3	0.0129	0.2904	0.2818
Trichomonas vaginalis	alpha-glucosidase, putative	0.0044	0.0048	0.0159
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0133	0.304	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0133	0.304	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0197	0.5192	0.5446
Trypanosoma brucei	dihydroorotate dehydrogenase (fumarate)	0.034	1	1
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0133	0.304	0.304
Entamoeba histolytica	acetyl-coA carboxylase, putative	0.0058	0.0517	0.17
Giardia lamblia	Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative	0.0058	0.0517	0.5
Mycobacterium tuberculosis	Probable dihydroorotate dehydrogenase PyrD	0.034	1	1
Trypanosoma brucei	3-methylcrotonoyl-CoA carboxylase beta subunit, putative	0.0046	0.0119	0.0119
Echinococcus granulosus	propionyl coenzyme A carboxylase alpha chain	0.0129	0.2904	0.2925
Toxoplasma gondii	pyruvate carboxylase	0.0129	0.2904	0.2904
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0044	0.0048	0.0159
Leishmania major	3-methylcrotonoyl-CoA carboxylase beta subunit, putative	0.0046	0.0119	0.0119
Schistosoma mansoni	pyruvate carboxylase	0.0129	0.2904	0.2904
Trypanosoma cruzi	hypothetical protein, conserved	0.0044	0.0048	0.0048
Schistosoma mansoni	methylcrotonyl-CoA carboxylase	0.0129	0.2904	0.2904
Mycobacterium tuberculosis	Probable pyruvate carboxylase Pca (pyruvic carboxylase)	0.0129	0.2904	0.2818
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.034	1	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0044	0.0048	0.0159
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.034	1	1
Brugia malayi	Carboxyl transferase domain containing protein	0.0326	0.9533	0.9533
Trypanosoma brucei	3-methylcrotonyl-CoA carboxylase alpha subunit, putative	0.0129	0.2904	0.2904
Trypanosoma cruzi	acetyl-CoA carboxylase, putative	0.0046	0.0119	0.0119
Echinococcus granulosus	neutral alpha glucosidase AB	0.0044	0.0048	0.0049
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0044	0.0048	0.0159
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0133	0.304	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0044	0.0048	0.0159
Onchocerca volvulus		0.0114	0.2405	0.5
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.034	1	1
Trypanosoma cruzi	3-methylcrotonoyl-CoA carboxylase beta subunit, putative	0.0046	0.0119	0.0119
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0133	0.304	1
Schistosoma mansoni	acetyl-CoA carboxylase	0.0338	0.993	0.993
Mycobacterium leprae	Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP)	0.0129	0.2904	0.2818
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0044	0.0048	0.0159
Leishmania major	alpha glucosidase II subunit, putative	0.0044	0.0048	0.0048
Leishmania major	acetyl-CoA carboxylase, putative	0.0338	0.993	0.993
Plasmodium falciparum	biotin carboxylase subunit of acetyl CoA carboxylase, putative	0.0244	0.6794	0.6794
Trichomonas vaginalis	alpha-glucosidase, putative	0.0044	0.0048	0.0159
Mycobacterium ulcerans	acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1	0.0129	0.2904	0.2818
Schistosoma mansoni	alpha-glucosidase	0.0169	0.4271	0.4271
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0044	0.0048	0.0049
Leishmania major	propionyl-coa carboxylase beta chain, putative	0.0046	0.0119	0.0119
Echinococcus multilocularis	acetyl coenzyme A carboxylase 1	0.0338	0.993	1
Echinococcus multilocularis	propionyl coenzyme A carboxylase alpha chain	0.0129	0.2904	0.2925
Trichomonas vaginalis	alpha-glucosidase, putative	0.0044	0.0048	0.0159
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0133	0.304	0.3062
Plasmodium vivax	dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.034	1	1
Mycobacterium ulcerans	acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2	0.0129	0.2904	0.2818
Toxoplasma gondii	acetyl-coA carboxylase ACC2	0.0338	0.993	0.993
Schistosoma mansoni	alpha glucosidase	0.0044	0.0048	0.0048
Schistosoma mansoni	propionyl-CoA carboxylase beta chain mitochondrial precursor	0.0046	0.0119	0.0119
Trichomonas vaginalis	dihydropyrimidine dehydrogenase, putative	0.0133	0.304	1
Toxoplasma gondii	dihydroorotate dehydrogenase reveal, putative	0.034	1	1
Toxoplasma gondii	acetyl-CoA carboxylase ACC1	0.0338	0.993	0.993
Mycobacterium ulcerans	dihydroorotate dehydrogenase 2	0.034	1	1
Loa Loa (eye worm)	carboxyl transferase domain-containing protein	0.0326	0.9533	1
Plasmodium vivax	biotin carboxylase subunit of acetyl CoA carboxylase, putative	0.0244	0.6794	0.6794
Trypanosoma cruzi	3-methylcrotonyl-CoA carboxylase, putative	0.0129	0.2904	0.2904
Mycobacterium ulcerans	pyruvate carboxylase	0.0129	0.2904	0.2818
Trypanosoma brucei	3-methylcrotonyl-CoA carboxylase alpha subunit, putative	0.0129	0.2904	0.2904
Chlamydia trachomatis	biotin carboxylase	0.0117	0.2507	1
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0044	0.0048	0.0159
Brugia malayi	Zinc finger, C2H2 type family protein	0.0133	0.304	0.304
Trypanosoma cruzi	3-methylcrotonyl-CoA carboxylase, putative	0.0129	0.2904	0.2904
Echinococcus multilocularis	propionyl coenzyme A carboxylase beta chain	0.0046	0.0119	0.012
Leishmania major	dihydroorotate dehydrogenase	0.034	1	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0197	0.5192	0.5192
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0044	0.0048	0.0159
Echinococcus granulosus	acetyl coenzyme A carboxylase 1	0.0338	0.993	1
Toxoplasma gondii	acyl-CoA carboxyltransferase beta chain, putative	0.0046	0.0119	0.0119
Wolbachia endosymbiont of Brugia malayi	dihydroorotate dehydrogenase 2	0.034	1	1
Trypanosoma brucei	glucosidase, putative	0.0044	0.0048	0.0048
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0197	0.5192	0.5228
Schistosoma mansoni	methylcrotonyl-CoA carboxylase	0.0129	0.2904	0.2904
Echinococcus granulosus	propionyl coenzyme A carboxylase beta chain	0.0046	0.0119	0.012
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0197	0.5192	0.5228
Trypanosoma brucei	unspecified product	0.0085	0.1423	0.1423
Trypanosoma cruzi	acetyl-CoA carboxylase	0.0209	0.5607	0.5607
Trypanosoma cruzi	dihydroorotate dehydrogenase (fumarate), putative	0.034	1	1
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.0133	0.304	1
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0133	0.304	0.3062
Trypanosoma brucei	acetyl-CoA carboxylase	0.0338	0.993	0.993
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0044	0.0048	0.0051
Leishmania major	methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein	0.0129	0.2904	0.2904
Leishmania major	carboxylase, putative	0.0129	0.2904	0.2904
Trypanosoma cruzi	hypothetical protein, conserved	0.0044	0.0048	0.0048
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0044	0.0048	0.0048
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0133	0.304	0.3062
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0133	0.304	1
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0044	0.0048	0.0159
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0044	0.0048	0.0048
Plasmodium falciparum	dihydroorotate dehydrogenase	0.034	1	1
Mycobacterium leprae	Probable dihydroorotate dehydrogenase PyrD	0.034	1	1
Trypanosoma cruzi	3-methylcrotonoyl-CoA carboxylase beta subunit, putative	0.0046	0.0119	0.0119
Echinococcus granulosus	lysosomal alpha glucosidase	0.0197	0.5192	0.5228
Schistosoma mansoni	alpha-glucosidase	0.0169	0.4271	0.4271
Schistosoma mansoni	dihydroorotate dehydrogenase	0.034	1	1
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0133	0.304	0.3062
Wolbachia endosymbiont of Brugia malayi	Acetyl/propionyl-CoA carboxylase, alpha subunit	0.0129	0.2904	0.2818

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (functional)	= 46.184 uM	PUBCHEM_BIOASSAY: Bacterial Growth Inhibition Counterscreen using BacTiter-Glo Measured in Microorganism System Using Plate Reader - 2093-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488938]	ChEMBL.	No reference
EC50 (functional)	= 18.191 um	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]	ChEMBL.	No reference
EC50 (functional)	> 150 um	PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]	ChEMBL.	No reference
Potency (functional)	1.0418 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)	= 1.2589 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.5481 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)	11.6891 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)	= 27.9687 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]	ChEMBL.	No reference
Potency (functional)	31.6228 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 Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	37.933 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]	ChEMBL.	No reference
Potency (functional)	= 39.8107 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)	70.7946 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
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23
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: CHEMBL3145042

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 1854373