TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 385.286 | Formula: C21H18Cl2N2O
H donors: 0 H acceptors: 2 LogP: 5.4 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)C(=O)C1CCN(CC1)c1ccnc2c1ccc(c2)Cl
InChi: 1S/C21H18Cl2N2O/c22-16-3-1-14(2-4-16)21(26)15-8-11-25(12-9-15)20-7-10-24-19-13-17(23)5-6-18(19)20/h1-7,10,13,15H,8-9,11-12H2
InChiKey: YQSZAAPGMRMEKV-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

No curated genes were found associated with this compound

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
Brugia malayi	Plexin repeat family protein	0.0105	0.354	0.7732
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0663	0.5
Leishmania major	hypothetical protein, conserved	0.004	0.0663	0.5
Mycobacterium ulcerans	lipase LipD	0.004	0.0663	0.5
Echinococcus granulosus	semaphorin 1A	0.0044	0.0857	0.052
Brugia malayi	Sema domain containing protein	0.0044	0.0857	0.052
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.1132	0.1259
Schistosoma mansoni	semaphorin 5-related	0.0044	0.0857	0.0672
Brugia malayi	plexin A	0.0125	0.4384	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0857	0.052
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0663	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.004	0.0663	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0663	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0663	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0663	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.1132	0.1259
Brugia malayi	Sema domain containing protein	0.0044	0.0857	0.052
Schistosoma mansoni	hypothetical protein	0.0044	0.0857	0.0672
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0857	0.052
Loa Loa (eye worm)	hypothetical protein	0.0061	0.1614	0.2555
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0857	0.052
Plasmodium vivax	hypothetical protein, conserved	0.004	0.0663	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1132	0.1629
Echinococcus multilocularis	hypothetical protein	0.0044	0.0857	0.052
Schistosoma mansoni	hypothetical protein	0.0044	0.0857	0.0672
Loa Loa (eye worm)	sema domain-containing protein	0.0044	0.0857	0.052
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0857	0.052
Schistosoma mansoni	plexin	0.0105	0.354	1
Mycobacterium ulcerans	beta-lactamase	0.004	0.0663	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1132	0.1629
Brugia malayi	hypothetical protein	0.0044	0.0857	0.052
Loa Loa (eye worm)	hypothetical protein	0.0105	0.354	0.7732
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.1132	0.1259
Trichomonas vaginalis	esterase, putative	0.004	0.0663	0.5
Mycobacterium ulcerans	hypothetical protein	0.004	0.0663	0.5
Echinococcus multilocularis	semaphorin 5B	0.0044	0.0857	0.052
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1132	0.1629
Echinococcus granulosus	semaphorin 5B	0.0044	0.0857	0.052
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0857	0.052
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0663	0.5
Toxoplasma gondii	ABC1 family protein	0.004	0.0663	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.1132	0.1259
Entamoeba histolytica	protein kinase domain containing protein	0.0024	0	0.5
Echinococcus granulosus	plexin a4	0.0125	0.4384	1
Onchocerca volvulus		0.0044	0.0857	0.0672
Mycobacterium ulcerans	esterase/lipase LipP	0.004	0.0663	0.5
Entamoeba histolytica	tyrosin kinase, putative	0.0024	0	0.5
Schistosoma mansoni	hypothetical protein	0.0061	0.1614	0.3305
Echinococcus multilocularis	plexin a4	0.0125	0.4384	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.1132	0.1259
Onchocerca volvulus		0.0105	0.354	1
Brugia malayi	hypothetical protein	0.0044	0.0857	0.052
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0663	0.5
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0857	0.052
Loa Loa (eye worm)	plexin A	0.0125	0.4384	1
Mycobacterium leprae	Probable lipase LipE	0.004	0.0663	0.5
Schistosoma mansoni	plexin	0.0061	0.1614	0.3305
Loa Loa (eye worm)	sema domain-containing protein	0.0044	0.0857	0.052
Mycobacterium leprae	conserved hypothetical protein	0.004	0.0663	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.1132	0.1259
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.004	0.0663	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (functional)	= 0.3421 uM	PUBCHEM_BIOASSAY: Reversing Antifungal Drug Resistance Measured in Microorganism System Using Plate Reader - 2037-01_Inhibitor_Dose_DryPowder_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2007]	ChEMBL.	No reference
AC50 (functional)	= 0.5792 uM	PUBCHEM_BIOASSAY: Antifungal Drug Resistance - Resistant Strain Measured in Microorganism System Using Plate Reader - 2037-02_Inhibitor_Dose_DryPowder_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2007]	ChEMBL.	No reference
AC50 (functional)	= 0.6632 uM	PUBCHEM_BIOASSAY: Reversing Antifungal Drug Resistance Measured in Microorganism System Using Plate Reader - 2037-01_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2007]	ChEMBL.	No reference
AC50 (functional)	= 3.812 uM	PUBCHEM_BIOASSAY: Antifungal Drug Resistance - Resistant Strain Measured in Microorganism System Using Plate Reader - 2037-02_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2007]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Candida albicans	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: CHEMBL1898071

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 1584206