TDR Targets

Basic information

Technical information

TDR Targets ID: 312854
Name: 2-cyclohexylidene-2-fluoro-N-[(4-methoxypheny l)methyl]ethanamine
MW: 263.35 | Formula: C16H22FNO
H donors: 1 H acceptors: 0 LogP: 3.21 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)CNCC(=C1CCCCC1)F
InChi: 1S/C16H22FNO/c1-19-15-9-7-13(8-10-15)11-18-12-16(17)14-5-3-2-4-6-14/h7-10,18H,2-6,11-12H2,1H3
InChiKey: VIECZYHRYKTBNO-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

(2-cyclohexylidene-2-fluoro-ethyl)-p-anisyl-amine
(2-cyclohexylidene-2-fluoro-ethyl)-(4-methoxybenzyl)amine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	dipeptidyl-peptidase 7	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	family S28 unassigned peptidase (S28 family)	Get druggable targets OG5_139351	All targets in OG5_139351
Schistosoma japonicum	ko:K01276 dipeptidyl-peptidase II [EC3.4.14.2], putative	Get druggable targets OG5_139351	All targets in OG5_139351
Echinococcus granulosus	Lysosomal Pro X carboxypeptidase	Get druggable targets OG5_139351	All targets in OG5_139351
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	Get druggable targets OG5_139351	All targets in OG5_139351

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma cruzi	serine carboxypeptidase S28, putative	dipeptidyl-peptidase 7	492 aa	471 aa	25.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	tyrosine protein kinase otk	0.0081	0.0164	0.0537
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB3 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	0.0374	0.1504	0.488
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0093	0.0215	0.0215
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0127	0.0371	0.1215
Onchocerca volvulus	Basement membrane proteoglycan homolog	0.0081	0.0164	0.0042
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0115	0.0319	0.1044
Echinococcus multilocularis	inosine 5' monophosphate dehydrogenase 2	0.0713	0.3053	1
Loa Loa (eye worm)	SRC-1	0.0127	0.0371	0.0371
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0164	0.0164
Echinococcus granulosus	tyrosine kinase	0.0115	0.0319	0.1044
Echinococcus multilocularis	hemicentin 1	0.0081	0.0164	0.0537
Schistosoma mansoni	cell adhesion molecule	0.0081	0.0164	0.0537
Echinococcus granulosus	tyrosine protein kinase transmembrane receptor	0.0049	0.0013	0.0043
Schistosoma mansoni	neurotracting/lsamp/neurotrimin/obcam related cell adhesion molecule	0.0081	0.0164	0.0537
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0138	0.0424	0.1389
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	0.0713	0.3053	1
Schistosoma mansoni	nephrin	0.0128	0.0379	0.124
Echinococcus granulosus	tyrosine protein kinase Blk	0.0115	0.0319	0.1044
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0104	0.0265	0.0868
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0073	0.0125	0.0324
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0127	0.0371	0.1215
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0164	0.0164
Toxoplasma gondii	IMP dehydrogenas	0.0713	0.3053	0.5
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0215	0.0215
Schistosoma mansoni	inosine-5-monophosphate dehydrogenase	0.0713	0.3053	1
Brugia malayi	AMP-binding enzyme family protein	0.0073	0.0125	0.0125
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0127	0.0371	0.1215
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0164	0.0164
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0215	0.0215
Brugia malayi	AMP-binding enzyme family protein	0.0073	0.0125	0.0125
Loa Loa (eye worm)	hypothetical protein	0.0054	0.004	0.004
Loa Loa (eye worm)	IMP dehydrogenase 1	0.0713	0.3053	0.3053
Echinococcus multilocularis	neurotracting:lsamp:neurotrimin:obcam	0.0081	0.0164	0.0537
Brugia malayi	inosine-5'-monophosphate dehydrogenase	0.0296	0.1147	0.1147
Trypanosoma cruzi	GMP reductase	0.0713	0.3053	0.5
Schistosoma mansoni	roundabout	0.0081	0.0164	0.0537
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0127	0.0371	0.1215
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0164	0.0164
Brugia malayi	SRC-1	0.0127	0.0371	0.0371
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0081	0.0164	0.0164
Mycobacterium ulcerans	hypothetical protein	0.0073	0.0125	0.028
Mycobacterium ulcerans	inosine 5'-monophosphate dehydrogenase	0.0713	0.3053	1
Onchocerca volvulus	Putative GMP reductase	0.0296	0.1147	0.1086
Loa Loa (eye worm)	GMP reductase	0.0296	0.1147	0.1147
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0164	0.0164
Brugia malayi	inosine-5'-monophosphate dehydrogenase family protein	0.0713	0.3053	0.3053
Schistosoma mansoni	titin	0.0081	0.0164	0.0537
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0127	0.0371	0.1215
Echinococcus granulosus	Immunoglobulin	0.0093	0.0215	0.0704
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0125	0.0125
Echinococcus multilocularis	neuroglian	0.0128	0.0379	0.124
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0103	0.026	0.0852
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0093	0.0215	0.0704
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0081	0.0164	0.0164
Schistosoma mansoni	tyrosine kinase	0.0127	0.0371	0.1215
Echinococcus multilocularis	roundabout 2	0.0081	0.0164	0.0537
Plasmodium falciparum	inosine-5'-monophosphate dehydrogenase	0.067	0.2859	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0081	0.0164	0.0164
Echinococcus granulosus	inosine 5' monophosphate dehydrogenase 2	0.0713	0.3053	1
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0215	0.0215
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0081	0.0164	0.0537
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0127	0.0371	0.1215
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0081	0.0164	0.0164
Loa Loa (eye worm)	hypothetical protein	0.0138	0.0424	0.0424
Echinococcus granulosus	hemicentin 1	0.0081	0.0164	0.0537
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0127	0.0371	0.1215
Leishmania major	inosine-5-monophosphate dehydrogenase	0.0713	0.3053	1
Echinococcus granulosus	lachesin	0.0081	0.0164	0.0537
Mycobacterium ulcerans	inosine 5-monophosphate dehydrogenase	0.067	0.2859	0.9357
Echinococcus granulosus	neuroglian	0.0081	0.0164	0.0537
Loa Loa (eye worm)	hypothetical protein	0.0054	0.004	0.004
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0164	0.0164
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0127	0.0371	0.1215
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0054	0.004	0.0045
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0081	0.0164	0.0164
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0713	0.3053	0.5
Brugia malayi	Peroxidasin	0.0081	0.0164	0.0164
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0081	0.0164	0.0537
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0115	0.0319	0.1044
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0081	0.0164	0.0164
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0081	0.0164	0.0537
Entamoeba histolytica	protein kinase, putative	0.0104	0.0265	1
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0127	0.0371	0.1215
Brugia malayi	AMP-binding enzyme family protein	0.0073	0.0125	0.0125
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0081	0.0164	0.0164
Loa Loa (eye worm)	hypothetical protein	0.0054	0.004	0.004
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0073	0.0125	0.028
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0081	0.0164	0.0537
Echinococcus multilocularis	Immunoglobulin	0.0093	0.0215	0.0704
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD)	0.0713	0.3053	1
Echinococcus multilocularis	tyrosine protein kinase transmembrane receptor	0.0049	0.0013	0.0043
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0073	0.0125	0.0324
Trypanosoma cruzi	GMP reductase	0.0713	0.3053	0.5
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0103	0.026	0.0852
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0127	0.0371	0.1215
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0081	0.0164	0.0164
Echinococcus granulosus	tyrosine protein kinase HCK	0.0104	0.0265	0.0868
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0215	0.0215
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0073	0.0125	0.028
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	0.0456	0.188	0.6159
Brugia malayi	Prion-like-	0.0081	0.0164	0.0164
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0073	0.0125	0.028
Brugia malayi	inosine-5'-monophosphate dehydrogenase	0.0296	0.1147	0.1147
Echinococcus granulosus	twitchin	0.0128	0.0379	0.124
Brugia malayi	hypothetical protein	0.0093	0.0215	0.0215
Echinococcus granulosus	contactin	0.0081	0.0164	0.0537
Loa Loa (eye worm)	TK protein kinase	0.0049	0.0013	0.0013
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0049	0.0013	0.0013
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0127	0.0371	0.1215
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0081	0.0164	0.0164
Schistosoma mansoni	nephrin	0.0081	0.0164	0.0537
Schistosoma mansoni	septate junction protein	0.0081	0.0164	0.0537
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0093	0.0215	0.0704
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0713	0.3053	0.5
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0081	0.0164	0.0537
Schistosoma mansoni	cell adhesion molecule	0.0081	0.0164	0.0537
Onchocerca volvulus		0.2079	0.9308	0.9764
Wolbachia endosymbiont of Brugia malayi	IMP dehydrogenase	0.0713	0.3053	0.5
Schistosoma mansoni	cell adhesion molecule	0.0081	0.0164	0.0537
Loa Loa (eye worm)	TK/ROR protein kinase	0.0049	0.0013	0.0013
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0081	0.0164	0.0164
Echinococcus multilocularis	roundabout 2	0.0174	0.0588	0.1925
Echinococcus granulosus	roundabout 2	0.0081	0.0164	0.0537
Schistosoma mansoni	septate junction protein	0.0081	0.0164	0.0537
Echinococcus granulosus	neuroglian	0.0128	0.0379	0.124
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0093	0.0215	0.0704
Echinococcus granulosus	Lysosomal Pro X carboxypeptidase	0.0456	0.188	0.6159
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0125	0.0125
Schistosoma mansoni	neuroglian	0.0081	0.0164	0.0537
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0081	0.0164	0.0164
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0713	0.3053	0.5
Trypanosoma brucei	inosine-5'-monophosphate dehydrogenase	0.0713	0.3053	0.5
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0054	0.004	0.5
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0073	0.0125	0.028
Echinococcus multilocularis	hemicentin 1	0.0081	0.0164	0.0537
Schistosoma mansoni	tyrosine kinase	0.0094	0.0222	0.0728
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0081	0.0164	0.0164
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.223	1	1
Loa Loa (eye worm)	TK protein kinase	0.0115	0.0319	0.0319
Onchocerca volvulus	Tyrosine kinase homolog	0.2128	0.9531	1
Plasmodium vivax	inosine-5'-monophosphate dehydrogenase, putative	0.067	0.2859	1
Echinococcus multilocularis	Immunoglobulin	0.0093	0.0215	0.0704
Trypanosoma brucei	GMP reductase	0.0713	0.3053	0.5
Brugia malayi	GMP reductase	0.0296	0.1147	0.1147
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0127	0.0371	0.1215
Brugia malayi	protein-tyrosine kinase	0.0115	0.0319	0.0319
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0164	0.0164
Mycobacterium ulcerans	inosine 5-monophosphate dehydrogenase	0.0338	0.134	0.4315
Schistosoma mansoni	tyrosine kinase	0.0127	0.0371	0.1215
Loa Loa (eye worm)	hypothetical protein	0.0174	0.0588	0.0588
Echinococcus multilocularis	tyrosine protein kinase otk	0.0081	0.0164	0.0537
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0127	0.0371	0.1215
Mycobacterium ulcerans	acyl-CoA synthetase	0.0073	0.0125	0.028
Echinococcus granulosus	peroxidasin	0.0081	0.0164	0.0537
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0081	0.0164	0.0537
Loa Loa (eye worm)	hypothetical protein	0.0054	0.004	0.004
Leishmania major	guanosine monophosphate reductase	0.0713	0.3053	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0127	0.0371	0.1215
Echinococcus multilocularis	neuroglian	0.0081	0.0164	0.0537
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0125	0.0125
Mycobacterium ulcerans	acyl-CoA synthetase	0.0073	0.0125	0.028
Mycobacterium ulcerans	acyl-CoA synthetase	0.0073	0.0125	0.028
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0215	0.0215
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0164	0.0164
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0115	0.0319	0.1044
Echinococcus granulosus	roundabout 2	0.0081	0.0164	0.0537
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0127	0.0371	0.1215
Brugia malayi	Fibronectin type III domain containing protein	0.0093	0.0215	0.0215
Schistosoma mansoni	cell adhesion molecule	0.0138	0.0424	0.1389
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0115	0.0319	0.1044
Schistosoma mansoni	vesicular amine transporter	0.0093	0.0215	0.0704
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0081	0.0164	0.0164
Echinococcus granulosus	roundabout 2	0.0174	0.0588	0.1925
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0127	0.0371	0.1215
Loa Loa (eye worm)	hypothetical protein	0.0174	0.0588	0.0588
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0215	0.0215
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena	0.0374	0.1504	0.4709
Loa Loa (eye worm)	hypothetical protein	0.0054	0.004	0.004
Schistosoma mansoni	family S28 unassigned peptidase (S28 family)	0.0456	0.188	0.6159
Echinococcus multilocularis	lachesin	0.0081	0.0164	0.0537
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0127	0.0371	0.1215
Loa Loa (eye worm)	TK protein kinase	0.0104	0.0265	0.0265
Echinococcus granulosus	defective proboscis extension response	0.0093	0.0215	0.0704
Mycobacterium leprae	PROBABLE INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE GUAB1(IMP DEHYDROGENASE) (IMPDH) (IMPD)	0.0338	0.134	0.4151
Echinococcus multilocularis	peroxidasin	0.0081	0.0164	0.0537
Echinococcus multilocularis	roundabout 2	0.0081	0.0164	0.0537

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 13.4 uM	Inhibitory concentration against human Dipeptidyl-peptidase II	ChEMBL.	15771423
IC50 (binding)	= 13.4 uM	Inhibitory concentration against human Dipeptidyl-peptidase II	ChEMBL.	15771423
IC50 (binding)	> 250 uM	Inhibitory concentration against human Dipeptidyl-peptidase IV	ChEMBL.	15771423
IC50 (binding)	> 250 uM	Inhibitory concentration against human Dipeptidyl-peptidase IV	ChEMBL.	15771423

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: CHEMBL180424
PubChem: 23646092

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 312854