TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 329.837 | Formula: C17H25ClFNO2
H donors: 0 H acceptors: 1 LogP: 4.86 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CC(OC(=O)c1ccc(cc1)F)CN1C(C)CCCC1C.Cl
InChi: 1S/C17H24FNO2.ClH/c1-12-5-4-6-13(2)19(12)11-14(3)21-17(20)15-7-9-16(18)10-8-15;/h7-10,12-14H,4-6,11H2,1-3H3;1H
InChiKey: DDLAIVIEKOTWSA-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) 3	Starlite/ChEMBL	No references
Homo sapiens	multiple endocrine neoplasia I		No references
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Menin, putative	Get druggable targets OG5_133913	All targets in OG5_133913
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	N-terminal motif family protein	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
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	Get druggable targets OG5_131726	All targets in OG5_131726
Echinococcus granulosus	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
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
Echinococcus multilocularis	dnaJ subfamily B	Get druggable targets OG5_133913	All targets in OG5_133913
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_133913	All targets in OG5_133913

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
Entamoeba histolytica	hypothetical protein	0.0008	0	0.5
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0033	0.0378	0.0518
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0213	0.3086	0.4231
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0003	1
Echinococcus multilocularis	segment polarity protein dishevelled	0.0011	0.0046	0.0063
Brugia malayi	TAR-binding protein	0.033	0.4831	0.4831
Echinococcus granulosus	GPCR family 2	0.0213	0.3086	0.4231
Brugia malayi	MH2 domain containing protein	0.0233	0.3383	0.3383
Brugia malayi	MH1 domain containing protein	0.0016	0.0124	0.0124
Echinococcus multilocularis	Pleckstrin G protein, interacting region	0.0011	0.0046	0.0063
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0674	1	1
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0033	0.0378	1
Loa Loa (eye worm)	nuclear factor I	0.0009	0.0017	0.0017
Brugia malayi	hypothetical protein	0.0016	0.0126	0.0126
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Loa Loa (eye worm)	TAR-binding protein	0.033	0.4831	0.4831
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0011	0.0046	0.0046
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.033	0.4831	0.4831
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0009	0.0014	0.002
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0011	0.0046	0.0046
Echinococcus multilocularis	smad	0.0016	0.0124	0.0169
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0003	1
Echinococcus granulosus	Smad4	0.0016	0.0124	0.0169
Schistosoma mansoni	z-protein (S1r protein)	0.0011	0.0046	0.0063
Loa Loa (eye worm)	hypothetical protein	0.0674	1	1
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Echinococcus granulosus	Pleckstrin G protein interacting region	0.0011	0.0046	0.0063
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0009	0.0014	0.002
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0033	0.0378	0.0518
Schistosoma mansoni	regulator of G protein signaling	0.0011	0.0046	0.0063
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0674	1	1
Schistosoma mansoni	smad	0.0016	0.0124	0.0169
Schistosoma mansoni	Smad4	0.0016	0.0124	0.0169
Schistosoma mansoni	hypothetical protein	0.0213	0.3086	0.4231
Schistosoma mansoni	hypothetical protein	0.0461	0.68	0.9323
Schistosoma mansoni	tar DNA-binding protein	0.033	0.4831	0.6624
Schistosoma mansoni	dishevelled	0.0011	0.0046	0.0063
Schistosoma mansoni	smad1 5 8 and	0.0016	0.0124	0.0169
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0033	0.0378	0.0518
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0003	1
Schistosoma mansoni	hypothetical protein	0.0011	0.0053	0.0072
Brugia malayi	MH1 domain containing protein	0.0009	0.0017	0.0017
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0033	0.0378	0.0518
Onchocerca volvulus		0.0011	0.0046	0.0146
Loa Loa (eye worm)	RNA binding protein	0.033	0.4831	0.4831
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Echinococcus granulosus	dnaJ subfamily B	0.0494	0.7293	1
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Onchocerca volvulus	Segment polarity protein dishevelled homolog	0.0011	0.0046	0.0146
Schistosoma mansoni	cpg binding protein	0.0035	0.0405	0.0556
Schistosoma mansoni	smad1 5 8 and	0.0016	0.0124	0.0169
Echinococcus multilocularis	tar DNA binding protein	0.033	0.4831	0.6624
Brugia malayi	hypothetical protein	0.0011	0.0046	0.0046
Schistosoma mansoni	dep domain containing protein	0.0011	0.0046	0.0063
Echinococcus granulosus	cpg binding protein	0.0037	0.0435	0.0597
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0003	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.0016	0.0124	0.0124
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Brugia malayi	F/Y-rich N-terminus family protein	0.0011	0.0044	0.0044
Brugia malayi	isocitrate dehydrogenase	0.0033	0.0378	0.0378
Echinococcus multilocularis	GPCR, family 2	0.0213	0.3086	0.4231
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0003	1
Echinococcus multilocularis	Smad4	0.0016	0.0124	0.0169
Loa Loa (eye worm)	hypothetical protein	0.0213	0.3086	0.3086
Brugia malayi	hypothetical protein	0.0011	0.0046	0.0046
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0003	1
Brugia malayi	RNA recognition motif domain containing protein	0.033	0.4831	0.4831
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0003	1
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0033	0.0378	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0259	0.6845
Echinococcus multilocularis	regulator of G protein signaling 7	0.0011	0.0046	0.0063
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0259	0.0259
Loa Loa (eye worm)	Smad1	0.0016	0.0124	0.0124
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0011	0.0053	0.0072
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0033	0.0378	0.0378
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0046	0.0063
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0016	0.0124	0.0169
Schistosoma mansoni	hypothetical protein	0.0213	0.3086	0.4231
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0003	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0046	0.0063
Schistosoma mansoni	cpg binding protein	0.0037	0.0435	0.0597
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0033	0.0378	1
Brugia malayi	RNA binding protein	0.033	0.4831	0.4831
Schistosoma mansoni	tar DNA-binding protein	0.033	0.4831	0.6624
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0033	0.0378	0.5
Loa Loa (eye worm)	histone methyltransferase	0.0011	0.0046	0.0046
Echinococcus granulosus	tar DNA binding protein	0.033	0.4831	0.6624
Loa Loa (eye worm)	MH2 domain-containing protein	0.0016	0.0124	0.0124
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0033	0.0378	0.0518
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0003	1
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0017	0.0017
Echinococcus granulosus	mothers against decapentaplegic 5	0.0016	0.0124	0.0169
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0014	0.002
Trichomonas vaginalis	helicase, putative	0.0008	0.0003	1
Schistosoma mansoni	hypothetical protein	0.0213	0.3086	0.4231
Schistosoma mansoni	dishevelled	0.0011	0.0046	0.0063
Schistosoma mansoni	tar DNA-binding protein	0.033	0.4831	0.6624
Loa Loa (eye worm)	hypothetical protein	0.0218	0.3155	0.3155
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Echinococcus granulosus	segment polarity protein dishevelled	0.0011	0.0046	0.0063
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0033	0.0378	1
Brugia malayi	Latrophilin receptor protein 2	0.0213	0.3086	0.3086
Brugia malayi	DIX domain containing protein	0.0011	0.0046	0.0046
Loa Loa (eye worm)	hypothetical protein	0.0461	0.68	0.68
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0213	0.3086	0.3086
Brugia malayi	MH1 domain containing protein	0.0016	0.0124	0.0124
Brugia malayi	CXXC zinc finger family protein	0.0035	0.0405	0.0405
Brugia malayi	N-terminal motif family protein	0.0218	0.3155	0.3155
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0046	0.0046
Brugia malayi	Isocitrate dehydrogenase	0.0033	0.0378	0.0378
Schistosoma mansoni	hypothetical protein	0.0494	0.7293	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0014	0.002
Schistosoma mansoni	smad1 5 8 and	0.0016	0.0124	0.0169
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0003	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.0989	0.1355
Echinococcus multilocularis	segment polarity protein dishevelled	0.0011	0.0046	0.0063
Brugia malayi	MH2 domain containing protein	0.0016	0.0124	0.0124
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0014	0.002
Loa Loa (eye worm)	DIX domain-containing protein	0.0011	0.0046	0.0046
Brugia malayi	regulator of G-protein signaling egl-10	0.0011	0.0046	0.0046
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.0871	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0213	0.3086	0.4231
Echinococcus granulosus	regulator of G protein signaling 7	0.0011	0.0046	0.0063
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Brugia malayi	Smad1	0.0016	0.0124	0.0124
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0011	0.0046	0.0046
Schistosoma mansoni	cpg binding protein	0.0037	0.0435	0.0597
Echinococcus granulosus	segment polarity protein dishevelled	0.0011	0.0046	0.0063
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0016	0.0124	0.0169
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0213	0.3086	0.3086
Toxoplasma gondii	isocitrate dehydrogenase	0.0033	0.0378	0.4022
Echinococcus granulosus	smad	0.0016	0.0124	0.0169
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0003	1
Echinococcus granulosus	regulator of G protein signaling 7	0.0011	0.0046	0.0063
Echinococcus multilocularis	regulator of G protein signaling 7	0.0011	0.0046	0.0063
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0218	0.3155	1
Brugia malayi	MH2 domain containing protein	0.0016	0.0124	0.0124
Loa Loa (eye worm)	MH2 domain-containing protein	0.0233	0.3383	0.3383
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0046	0.0046
Echinococcus multilocularis	isocitrate dehydrogenase	0.0033	0.0378	0.0518
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0016	0.0124	0.0169
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0003	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0033	0.0378	0.0518
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Onchocerca volvulus		0.0035	0.0405	0.1285
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0046	0.0046
Brugia malayi	MH1 domain containing protein	0.0009	0.0017	0.0017
Schistosoma mansoni	tar DNA-binding protein	0.033	0.4831	0.6624
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0003	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0259	0.6845
Brugia malayi	hypothetical protein	0.0025	0.0259	0.0259
Echinococcus multilocularis	dnaJ subfamily B	0.0494	0.7293	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0003	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0003	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0461	0.68	0.68
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0033	0.0378	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0213	0.3086	0.4231
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0011	0.0053	0.0072
Loa Loa (eye worm)	transcription factor SMAD2	0.0233	0.3383	0.3383
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Schistosoma mansoni	hypothetical protein	0.0213	0.3086	0.4231
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.0259	0.2576
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.033	0.4831	0.6624
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0213	0.3086	0.4231
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0008	0	0.5
Schistosoma mansoni	fyve finger-containing phosphoinositide kinase fyv1	0.0011	0.0046	0.0063
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0016	0.0124	0.0169
Toxoplasma gondii	isocitrate dehydrogenase	0.0033	0.0378	0.4022
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0033	0.0378	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0003	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.0405	0.0405
Echinococcus multilocularis	cpg binding protein	0.0037	0.0435	0.0597
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0003	1
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0033	0.0378	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.3323 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)	= 3.1623 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)	8.9125 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1570739

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 1420676