TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 468.375 | Formula: C25H23Cl2N3O2
H donors: 0 H acceptors: 2 LogP: 7.03 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCc1nc2n(c1N(C(=O)c1ccc(cc1)C)C)cccc2OCc1cc(Cl)cc(c1)Cl
InChi: 1S/C25H23Cl2N3O2/c1-4-21-24(29(3)25(31)18-9-7-16(2)8-10-18)30-11-5-6-22(23(30)28-21)32-15-17-12-19(26)14-20(27)13-17/h5-14H,4,15H2,1-3H3
InChiKey: RWQZPWVHBYKRKY-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	Rap guanine nucleotide exchange factor (GEF) 4	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	N-terminal motif family protein	Get druggable targets OG5_131726	All targets in OG5_131726
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	Get druggable targets OG5_131726	All targets in OG5_131726
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131726	All targets in OG5_131726

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
Loa Loa (eye worm)	DIX domain-containing protein	0.0011	0.0015	0.0146
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.2089	1	0.5
Brugia malayi	regulator of G-protein signaling egl-10	0.0011	0.0015	0.0146
Brugia malayi	hypothetical protein	0.0011	0.0015	0.0146
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.2089	1	0.5
Entamoeba histolytica	fatty acid elongase, putative	0.0271	0.1267	1
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.2089	1	0.5
Echinococcus multilocularis	regulator of G protein signaling 7	0.0011	0.0015	1
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.2089	1	0.5
Echinococcus granulosus	segment polarity protein dishevelled	0.0011	0.0015	1
Echinococcus multilocularis	Pleckstrin G protein, interacting region	0.0011	0.0015	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0015	0.0146
Schistosoma mansoni	z-protein (S1r protein)	0.0011	0.0015	1
Echinococcus granulosus	regulator of G protein signaling 7	0.0011	0.0015	1
Trichomonas vaginalis	guanine nucleotide exchange factor, putative	0.0008	0	0.5
Entamoeba histolytica	fatty acid elongase, putative	0.0271	0.1267	1
Trypanosoma cruzi	guanine nucleotide releasing protein, putative	0.0008	0	0.5
Brugia malayi	hypothetical protein	0.0011	0.0015	0.0146
Schistosoma mansoni	dishevelled	0.0011	0.0015	1
Echinococcus granulosus	Pleckstrin G protein interacting region	0.0011	0.0015	1
Entamoeba histolytica	fatty acid elongase, putative	0.0271	0.1267	1
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0218	0.1011	1
Entamoeba histolytica	fatty acid elongase, putative	0.0271	0.1267	1
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0011	0.0015	0.0146
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0011	0.0015	0.0146
Echinococcus multilocularis	regulator of G protein signaling 7	0.0011	0.0015	1
Schistosoma mansoni	dishevelled	0.0011	0.0015	1
Echinococcus multilocularis	segment polarity protein dishevelled	0.0011	0.0015	1
Trypanosoma cruzi	hypothetical protein	0.0008	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0015	0.0146
Echinococcus granulosus	segment polarity protein dishevelled	0.0011	0.0015	1
Loa Loa (eye worm)	hypothetical protein	0.0218	0.1011	1
Trypanosoma cruzi	hypothetical protein	0.0008	0	0.5
Entamoeba histolytica	fatty acid elongase, putative	0.0271	0.1267	1
Schistosoma mansoni	dep domain containing protein	0.0011	0.0015	1
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.2089	1	0.5
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0011	0.0015	0.0146
Trichomonas vaginalis	ras GTP exchange factor, putative	0.0008	0	0.5
Echinococcus granulosus	regulator of G protein signaling 7	0.0011	0.0015	1
Echinococcus multilocularis	segment polarity protein dishevelled	0.0011	0.0015	1
Toxoplasma gondii	hypothetical protein	0.0011	0.0015	0.5
Brugia malayi	N-terminal motif family protein	0.0218	0.1011	1
Onchocerca volvulus	Segment polarity protein dishevelled homolog	0.0011	0.0015	0.0146
Brugia malayi	DIX domain containing protein	0.0011	0.0015	0.0146
Trichomonas vaginalis	ras GTP exchange factor, putative	0.0008	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0015	0.0146
Schistosoma mansoni	regulator of G protein signaling	0.0011	0.0015	1
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.2089	1	0.5
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.2089	1	0.5
Onchocerca volvulus		0.0011	0.0015	0.0146
Schistosoma mansoni	fyve finger-containing phosphoinositide kinase fyv1	0.0011	0.0015	1
Trichomonas vaginalis	ras GTP exchange factor, son of sevenless, putative	0.0008	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	7.0795 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	22.3872 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)	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)	31.6228 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 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)	39.8107 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	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: CHEMBL1897141

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 1584615