TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 355.818 | Formula: C19H18ClN3O2
H donors: 2 H acceptors: 3 LogP: 4.15 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1ccc(c(c1)O)c1nc(N)nc(c1c1ccc(cc1)Cl)C
InChi: 1S/C19H18ClN3O2/c1-3-25-14-8-9-15(16(24)10-14)18-17(11(2)22-19(21)23-18)12-4-6-13(20)7-5-12/h4-10,24H,3H2,1-2H3,(H2,21,22,23)
InChiKey: ORFGEPTUDRQERT-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	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references
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
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461

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 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0414	0.0311
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0207	0.5
Echinococcus granulosus	mothers against decapentaplegic 5	0.001	0.0348	0.0178
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0207	0.5
Loa Loa (eye worm)	hypothetical protein	0.006	0.3968	0.3948
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.2134	0.2108
Leishmania major	hypothetical protein, conserved	0.003	0.1829	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0207	0.5
Schistosoma mansoni	hypothetical protein	0.0019	0.1011	0.1968
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.3968	0.3948
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0014	0.0623	0.0742
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.1829	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0207	0.5
Schistosoma mansoni	smad1 5 8 and	0.001	0.0348	0.0678
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0207	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.1829	0.5
Schistosoma mansoni	hypothetical protein	0.0019	0.1011	0.1968
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0.1829	0.5
Echinococcus granulosus	Smad4	0.001	0.0348	0.0178
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.5138	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.1011	0.0981
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.5138	0.5122
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.1829	0.5
Trichomonas vaginalis	helicase, putative	0.0008	0.0207	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0207	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0207	0.5
Echinococcus multilocularis	GPCR, family 2	0.0019	0.1011	0.1537
Schistosoma mansoni	cpg binding protein	0.0037	0.2276	0.443
Brugia malayi	Smad1	0.001	0.0348	0.0316
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0207	0.5
Schistosoma mansoni	smad1 5 8 and	0.001	0.0348	0.0678
Brugia malayi	MH2 domain containing protein	0.001	0.0348	0.0316
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.1011	0.0981
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.001	0.0348	0.0178
Echinococcus multilocularis	smad	0.001	0.0348	0.0178
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0207	0.5
Echinococcus granulosus	smad	0.001	0.0348	0.0178
Brugia malayi	F/Y-rich N-terminus family protein	0.0011	0.0404	0.0372
Brugia malayi	MH1 domain containing protein	0.001	0.0348	0.0316
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.1011	0.1537
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0207	0.5
Echinococcus granulosus	tar DNA binding protein	0.0076	0.5138	1
Schistosoma mansoni	cpg binding protein	0.0035	0.2134	0.4154
Echinococcus granulosus	GPCR family 2	0.0019	0.1011	0.1537
Onchocerca volvulus		0.0035	0.2134	0.5
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0014	0.0623	0.0742
Schistosoma mansoni	hypothetical protein	0.0019	0.1011	0.1968
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.001	0.0348	0.0678
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0414	0.0311
Schistosoma mansoni	smad	0.001	0.0348	0.0678
Echinococcus multilocularis	cpg binding protein	0.0037	0.2276	0.4131
Echinococcus multilocularis	Smad4	0.001	0.0348	0.0178
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.2599	0.2575
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.3968	0.3948
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.5138	1
Brugia malayi	hypothetical protein	0.003	0.1829	0.1802
Brugia malayi	hypothetical protein	0.002	0.1054	0.1025
Loa Loa (eye worm)	hypothetical protein	0.003	0.1829	0.1802
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.5138	0.5122
Echinococcus multilocularis	mothers against decapentaplegic 5	0.001	0.0348	0.0178
Loa Loa (eye worm)	Smad1	0.001	0.0348	0.0316
Schistosoma mansoni	smad1 5 8 and	0.001	0.0348	0.0678
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.5138	1
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.5138	0.5122
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.1829	0.5
Loa Loa (eye worm)	histone methyltransferase	0.0011	0.0414	0.0382
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0207	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.001	0.0348	0.0316
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0207	0.5
Schistosoma mansoni	hypothetical protein	0.0019	0.1011	0.1968
Loa Loa (eye worm)	RNA binding protein	0.0076	0.5138	0.5122
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.4928	0.959
Schistosoma mansoni	hypothetical protein	0.0041	0.2599	0.5058
Schistosoma mansoni	Smad4	0.001	0.0348	0.0678
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.1829	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.1011	0.1537
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0207	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0262	0.0509
Brugia malayi	MH2 domain containing protein	0.001	0.0348	0.0316
Brugia malayi	TAR-binding protein	0.0076	0.5138	0.5122
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.1011	0.0981
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.1011	0.1537
Brugia malayi	RNA binding protein	0.0076	0.5138	0.5122
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	1	1
Schistosoma mansoni	hypothetical protein	0.0014	0.0623	0.1213
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.3968	0.3948
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.5138	1
Brugia malayi	MH1 domain containing protein	0.001	0.0348	0.0316
Schistosoma mansoni	cpg binding protein	0.0037	0.2276	0.443
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.5138	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.2599	0.2575
Echinococcus granulosus	cpg binding protein	0.0037	0.2276	0.4131
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.1011	0.0981
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0207	0.5
Brugia malayi	CXXC zinc finger family protein	0.0035	0.2134	0.2108
Echinococcus granulosus	TGF beta signal transducer SmadC	0.001	0.0348	0.0178
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.4363	1
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.5138	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0207	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.1011	0.1537
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0207	0.5
Loa Loa (eye worm)	MH1 domain-containing protein	0.001	0.0348	0.0316
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0207	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.8913 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.6964 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)	10.4179 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)	12.5893 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)	= 14.1254 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)	14.1254 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	15.8489 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636]	ChEMBL.	No reference
Potency (functional)	= 44.6684 um	PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	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)	100 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273]	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: CHEMBL1362948

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 1267699