TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 387.406 | Formula: C23H18FN3O2
H donors: 1 H acceptors: 4 LogP: 3.1 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@@H]1[C@@H](c2ccc(cc2)c2ccccc2F)[C@@H](N1C(=O)c1ccccn1)C#N
InChi: 1S/C23H18FN3O2/c24-18-6-2-1-5-17(18)15-8-10-16(11-9-15)22-20(13-25)27(21(22)14-28)23(29)19-7-3-4-12-26-19/h1-12,20-22,28H,14H2/t20-,21+,22-/m0/s1
InChiKey: VXLVCMBFNRIAOQ-BDTNDASRSA-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
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0039	0.1201	0.1215
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0524	0.053
Echinococcus granulosus	para nitrobenzyl esterase	0.0039	0.1201	0.1215
Brugia malayi	Immunoglobulin I-set domain containing protein	0.003	0.0812	0.0822
Brugia malayi	beta-lactamase family protein	0.0036	0.1089	0.1101
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.1089	0.1101
Mycobacterium ulcerans	lipase LipD	0.0036	0.1089	0.8823
Mycobacterium tuberculosis	Conserved protein	0.0036	0.1089	0.0903
Mycobacterium ulcerans	beta-lactamase	0.0036	0.1089	0.8823
Echinococcus granulosus	defective proboscis extension response	0.0021	0.0407	0.0412
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0407	0.0412
Brugia malayi	hypothetical protein	0.0021	0.0407	0.0412
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0249	0.0251
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0524	0.2891
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0524	0.2891
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1201	0.1215
Onchocerca volvulus		0.0039	0.1201	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0407	0.0412
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1201	0.1215
Echinococcus granulosus	neuroglian	0.0027	0.0655	0.0663
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.0524	0.2891
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0039	0.1201	0.1017
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1201	0.1215
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0524	0.053
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.0524	0.2891
Echinococcus multilocularis	acetylcholinesterase	0.0228	0.9885	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0524	0.0326
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0021	0.0407	0.0412
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0407	0.0412
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0524	0.053
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0039	0.1201	0.1215
Schistosoma mansoni	nephrin	0.0027	0.0655	0.0663
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1089	0.1101
Brugia malayi	Carboxylesterase family protein	0.0039	0.1201	0.1215
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0021	0.0407	0.0412
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.1089	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.1089	0.0903
Echinococcus multilocularis	carboxylesterase 5A	0.0228	0.9885	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0249	0.0251
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0039	0.1201	0.1215
Echinococcus multilocularis	acetylcholinesterase	0.0228	0.9885	1
Loa Loa (eye worm)	carboxylesterase	0.0039	0.1201	0.1215
Loa Loa (eye worm)	beta-lactamase	0.0036	0.1089	0.1101
Echinococcus multilocularis	neuroglian	0.0027	0.0655	0.0663
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1201	0.1215
Trichomonas vaginalis	spcc417.12 protein, putative	0.0039	0.1201	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0039	0.1201	0.1215
Plasmodium falciparum	acyl-CoA synthetase	0.0018	0.0249	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.1089	0.1101
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.0524	0.0326
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0972	0.0983
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0524	0.053
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.0524	0.2891
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0407	0.0412
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0021	0.0407	0.0412
Echinococcus granulosus	BC026374 protein S09 family	0.0039	0.1201	0.1215
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.1089	0.1101
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.1089	0.8823
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.1089	0.1101
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0524	0.2891
Onchocerca volvulus		0.0036	0.1089	0.9067
Leishmania major	hypothetical protein, conserved	0.0036	0.1089	1
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.0524	0.053
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0039	0.1201	0.1017
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.0524	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0228	0.9885	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0039	0.1201	0.1215
Loa Loa (eye worm)	carboxylesterase	0.0228	0.9885	1
Schistosoma mansoni	gliotactin	0.0039	0.1201	0.1215
Onchocerca volvulus		0.0039	0.1201	1
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0021	0.0407	0.0412
Brugia malayi	Carboxylesterase family protein	0.0228	0.9885	1
Brugia malayi	beta-lactamase	0.0036	0.1089	0.1101
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1089	0.1101
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1089	0.1101
Mycobacterium tuberculosis	Conserved protein	0.0036	0.1089	0.0903
Schistosoma mansoni	cell adhesion molecule	0.0028	0.0724	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1201	0.1215
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0039	0.1201	0.1215
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.1089	0.0903
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0039	0.1201	0.1017
Echinococcus granulosus	acetylcholinesterase	0.0228	0.9885	1
Echinococcus granulosus	acetylcholinesterase	0.0228	0.9885	1
Mycobacterium ulcerans	hypothetical protein	0.0036	0.1089	0.8823
Brugia malayi	Carboxylesterase family protein	0.0039	0.1201	0.1215
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0972	0.0983
Echinococcus multilocularis	neuroligin	0.0039	0.1201	0.1215
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1089	0.1101
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.1089	0.5
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.1089	0.0903
Echinococcus granulosus	roundabout 2	0.0034	0.0972	0.0983
Echinococcus multilocularis	Immunoglobulin	0.0021	0.0407	0.0412
Echinococcus multilocularis	para nitrobenzyl esterase	0.0039	0.1201	0.1215
Echinococcus granulosus	neuroligin	0.0039	0.1201	0.1215
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.0524	0.5
Schistosoma mansoni	tyrosine kinase	0.0014	0.0088	0.0089
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0249	0.0251
Echinococcus granulosus	carboxylesterase 5A	0.0228	0.9885	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.1089	0.0903
Mycobacterium leprae	Probable lipase LipE	0.0036	0.1089	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.1089	0.1101
Onchocerca volvulus		0.0024	0.0524	0.4363
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.003	0.0812	0.0822
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.1089	0.1101
Echinococcus multilocularis	Immunoglobulin	0.0021	0.0407	0.0412
Schistosoma mansoni	vesicular amine transporter	0.0021	0.0407	0.0412
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0028	0.0724	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0524	0.053
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1089	0.1101
Brugia malayi	Carboxylesterase family protein	0.0039	0.1201	0.1215
Toxoplasma gondii	ABC1 family protein	0.0036	0.1089	0.5
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0724	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0249	0.0251
Mycobacterium ulcerans	carboxylesterase, LipT	0.0039	0.1201	1
Brugia malayi	beta-lactamase family protein	0.0036	0.1089	0.1101
Mycobacterium tuberculosis	Conserved protein	0.0036	0.1089	0.0903
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0407	0.0412
Entamoeba histolytica	acyl-coA synthetase, putative	0.0024	0.0524	0.5
Onchocerca volvulus		0.0039	0.1201	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0249	0.0045
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0039	0.1201	0.1215
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.1089	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0228	0.9885	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1089	0.1101
Loa Loa (eye worm)	hypothetical protein	0.0228	0.9885	1
Loa Loa (eye worm)	carboxylesterase	0.0039	0.1201	0.1215
Onchocerca volvulus		0.0036	0.1089	0.9067
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.1089	0.5
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.1089	0.0903
Schistosoma mansoni	BC026374 protein (S09 family)	0.0039	0.1201	0.1215
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0407	0.0412
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1201	0.1215
Echinococcus multilocularis	roundabout 2	0.0034	0.0972	0.0983
Brugia malayi	Fibronectin type III domain containing protein	0.0021	0.0407	0.0412
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.0249	0.5
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.1089	0.8823
Brugia malayi	Carboxylesterase family protein	0.0039	0.1201	0.1215
Onchocerca volvulus		0.0039	0.1201	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.0524	0.2891
Brugia malayi	hypothetical protein	0.0039	0.1201	0.1215
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0249	0.0251
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0039	0.1201	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1201	0.1215
Brugia malayi	Carboxylesterase family protein	0.0228	0.9885	1
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.1089	0.0903
Onchocerca volvulus		0.0036	0.1089	0.9067
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.1089	0.0903
Onchocerca volvulus		0.0039	0.1201	1
Echinococcus granulosus	Immunoglobulin	0.0021	0.0407	0.0412
Loa Loa (eye worm)	hypothetical protein	0.0228	0.9885	1
Echinococcus granulosus	twitchin	0.0027	0.0655	0.0663
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.1089	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0524	0.2891
Schistosoma mansoni	acetylcholinesterase	0.0039	0.1201	0.1215

Activities

No activities found for this compound.

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: CHEMBL2361533

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 1752841