TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 376.836 | Formula: C22H17ClN2O2
H donors: 2 H acceptors: 2 LogP: 4.73 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)C(c1[nH]cc(n1)c1ccc(cc1)Oc1ccccc1)O
InChi: 1S/C22H17ClN2O2/c23-17-10-6-16(7-11-17)21(26)22-24-14-20(25-22)15-8-12-19(13-9-15)27-18-4-2-1-3-5-18/h1-14,21,26H,(H,24,25)
InChiKey: ZTCNZQDZHFCGDE-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	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	tar DNA-binding 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	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
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 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
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	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
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
Loa Loa (eye worm)	transcription factor SMAD2	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
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
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
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
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
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0008	0.014	0.0158
Schistosoma mansoni	smad1 5 8 and	0.001	0.0279	0.0319
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.8821	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.3482	0.3948
Brugia malayi	nuclear receptor NHR-88	0.0008	0.014	0.0158
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0008	0.014	0.0158
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.4518	0.5122
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0008	0.014	0.0158
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0866	0.0981
Onchocerca volvulus		0.0008	0.014	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0008	0.014	0.0158
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0866	0.0981
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0008	0.014	0.0158
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.2271	0.2575
Brugia malayi	Steroid receptor seven-up type 2	0.0008	0.014	0.0158
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0866	0.1658
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0866	0.1658
Brugia malayi	ecdysteroid receptor	0.0008	0.014	0.0158
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.4518	1
Onchocerca volvulus	Bile acid receptor homolog	0.0008	0.014	0.5
Brugia malayi	nuclear hormone receptor	0.0008	0.014	0.0158
Echinococcus granulosus	smad	0.001	0.0279	0.0319
Loa Loa (eye worm)	hypothetical protein	0.0008	0.014	0.0158
Schistosoma mansoni	smad1 5 8 and	0.001	0.0279	0.0319
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.4518	1
Echinococcus granulosus	mothers against decapentaplegic 5	0.001	0.0279	0.0319
Onchocerca volvulus	Protein ultraspiracle homolog	0.0008	0.014	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.0008	0.014	0.0158
Echinococcus granulosus	Smad4	0.001	0.0279	0.0319
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.4518	0.5122
Loa Loa (eye worm)	MH2 domain-containing protein	0.001	0.0279	0.0316
Echinococcus multilocularis	smad	0.001	0.0279	0.0319
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0008	0.014	0.0158
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.4518	1
Loa Loa (eye worm)	hypothetical protein	0.0008	0.014	0.0158
Echinococcus granulosus	GPCR family 2	0.0019	0.0866	0.1658
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0008	0.014	0.0158
Loa Loa (eye worm)	hypothetical protein	0.0008	0.014	0.0158
Schistosoma mansoni	hypothetical protein	0.0041	0.2271	0.4868
Brugia malayi	RNA binding protein	0.0076	0.4518	0.5122
Brugia malayi	MH1 domain containing protein	0.001	0.0279	0.0316
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0008	0.014	0.0158
Brugia malayi	MH2 domain containing protein	0.001	0.0279	0.0316
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.001	0.0279	0.0319
Loa Loa (eye worm)	steroid hormone receptor	0.0008	0.014	0.0158
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0008	0.014	0.0158
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.001	0.0279	0.0319
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0866	0.0981
Schistosoma mansoni	smad	0.001	0.0279	0.0319
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0008	0.014	0.0158
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0008	0.014	0.0158
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0866	0.1658
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.4518	1
Brugia malayi	TAR-binding protein	0.0076	0.4518	0.5122
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0008	0.014	0.0158
Mycobacterium ulcerans	epoxide hydrolase EphA	0.0163	1	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0008	0.014	0.0158
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.8821	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0008	0.014	0.0158
Brugia malayi	Smad1	0.001	0.0279	0.0316
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.4518	0.5122
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.4518	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0008	0.014	0.0158
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0008	0.014	0.0158
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0866	0.1658
Echinococcus granulosus	TGF beta signal transducer SmadC	0.001	0.0279	0.0319
Loa Loa (eye worm)	hypothetical protein	0.0008	0.014	0.0158
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0008	0.014	0.0158
Schistosoma mansoni	smad1 5 8 and	0.001	0.0279	0.0319
Loa Loa (eye worm)	Smad1	0.001	0.0279	0.0316
Loa Loa (eye worm)	MH1 domain-containing protein	0.001	0.0279	0.0316
Loa Loa (eye worm)	hypothetical protein	0.0008	0.014	0.0158
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.3482	0.3948
Schistosoma mansoni	Smad4	0.001	0.0279	0.0319
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.3482	0.3948
Brugia malayi	Nuclear hormone receptor-like 1	0.0008	0.014	0.0158
Brugia malayi	MH2 domain containing protein	0.001	0.0279	0.0316
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0008	0.014	0.0158
Echinococcus granulosus	tar DNA binding protein	0.0076	0.4518	1
Echinococcus multilocularis	Smad4	0.001	0.0279	0.0319
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.4518	1
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0866	0.0981
Schistosoma mansoni	hypothetical protein	0.0019	0.0866	0.1658
Schistosoma mansoni	hypothetical protein	0.0019	0.0866	0.1658
Schistosoma mansoni	hypothetical protein	0.0019	0.0866	0.1658
Loa Loa (eye worm)	hypothetical protein	0.0008	0.014	0.0158
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0008	0.014	0.5
Brugia malayi	MH2 domain containing protein	0.0144	0.8821	1
Brugia malayi	steroid hormone receptor	0.0008	0.014	0.0158
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0866	0.1658
Loa Loa (eye worm)	hypothetical protein	0.0041	0.2271	0.2575
Brugia malayi	MH1 domain containing protein	0.001	0.0279	0.0316
Echinococcus multilocularis	mothers against decapentaplegic 5	0.001	0.0279	0.0319
Loa Loa (eye worm)	RNA binding protein	0.0076	0.4518	0.5122
Loa Loa (eye worm)	hypothetical protein	0.0008	0.014	0.0158
Loa Loa (eye worm)	hypothetical protein	0.0008	0.014	0.0158
Schistosoma mansoni	hypothetical protein	0.0019	0.0866	0.1658
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.3482	0.3948
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0008	0.014	0.0158
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0008	0.014	0.0158

Activities

Activity type	Activity value	Assay description	Source	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)	12.5893 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	19.9526 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	19.9526 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)	23.1093 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	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: CHEMBL1886695

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 1587336