TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 385.467 | Formula: C20H30F3N3O
H donors: 1 H acceptors: 1 LogP: 4.17 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C(C)(C)C)NCCCCN1CCN(CC1)c1ccc(cc1)C(F)(F)F
InChi: 1S/C20H30F3N3O/c1-19(2,3)18(27)24-10-4-5-11-25-12-14-26(15-13-25)17-8-6-16(7-9-17)20(21,22)23/h6-9H,4-5,10-15H2,1-3H3,(H,24,27)
InChiKey: RPFWNZCMXJFXJR-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	dopamine receptor D4	Starlite/ChEMBL	No references
Homo sapiens	dopamine receptor D2	Starlite/ChEMBL	No references

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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047	0.0466	0.8189
Loa Loa (eye worm)	hypothetical protein	0.0089	0.1386	0.2714
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0047	0.0466	0.8189
Brugia malayi	Cathepsin L-like precursor	0.0047	0.0466	0.0466
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0047	0.0466	0.8189
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0047	0.0466	1
Echinococcus granulosus	cathepsin b	0.0141	0.2551	1
Echinococcus granulosus	cathepsin b	0.0141	0.2551	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0141	0.2551	0.5416
Echinococcus granulosus	cathepsin l1	0.0047	0.0466	0.1828
Echinococcus multilocularis	GA binding protein alpha chain	0.0079	0.116	0.4547
Brugia malayi	Fli-1 protein	0.0239	0.4711	0.4711
Brugia malayi	Cathepsin L-like precursor	0.0033	0.0148	0.0148
Entamoeba histolytica	hypothetical protein	0.0039	0.0282	0.6055
Entamoeba histolytica	hypothetical protein	0.0039	0.0282	0.6055
Echinococcus multilocularis	cathepsin L cysteine protease	0.0047	0.0466	0.1828
Brugia malayi	Cathepsin L-like precursor	0.0047	0.0466	0.0466
Brugia malayi	Cathepsin L-like precursor	0.0033	0.0148	0.0148
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.0282	0.0599
Onchocerca volvulus		0.0047	0.0466	0.2568
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0141	0.2551	1
Onchocerca volvulus		0.0089	0.1386	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0047	0.0466	0.1828
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0141	0.2551	0.5416
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0466	0.0697
Onchocerca volvulus		0.0089	0.1386	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047	0.0466	0.8189
Loa Loa (eye worm)	hypothetical protein	0.0089	0.1386	0.2714
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047	0.0466	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047	0.0466	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047	0.0466	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047	0.0466	0.8189
Schistosoma mansoni	cathepsin F (C01 family)	0.0047	0.0466	0.099
Onchocerca volvulus		0.0047	0.0466	0.2568
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0141	0.2551	0.5416
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047	0.0466	0.8189
Entamoeba histolytica	cysteine proteinase, putative	0.0033	0.0148	0.3182
Loa Loa (eye worm)	ctsf protein	0.0047	0.0466	0.0697
Trypanosoma cruzi	cruzipain precursor, putative	0.0047	0.0466	0.1828
Entamoeba histolytica	cysteine proteinase, putative	0.0047	0.0466	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0047	0.0466	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0047	0.0466	0.8189
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0047	0.0466	0.1828
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047	0.0466	0.8189
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0047	0.0466	0.8189
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0141	0.2551	0.5416
Giardia lamblia	Cathepsin B precursor	0.0052	0.0569	0.5
Brugia malayi	cathepsin L-like precursor	0.0033	0.0148	0.0148
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047	0.0466	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0033	0.0148	0.2606
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0047	0.0466	0.1828
Loa Loa (eye worm)	cysteine protease	0.0047	0.0466	0.0697
Brugia malayi	Cathepsin L-like precursor	0.0047	0.0466	0.0466
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0047	0.0466	0.8189
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047	0.0466	0.8189
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047	0.0466	0.8189
Loa Loa (eye worm)	hypothetical protein	0.0083	0.125	0.2415
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047	0.0466	0.8189
Onchocerca volvulus	Cathepsin L homolog	0.0047	0.0466	0.2568
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0052	0.0569	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0047	0.0466	0.1828
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0089	0.1386	0.2943
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047	0.0466	0.8189
Brugia malayi	Ets-domain containing protein	0.0079	0.116	0.116
Brugia malayi	Cathepsin L-like precursor	0.0047	0.0466	0.0466
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.0282	0.1107
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047	0.0466	0.8189
Entamoeba histolytica	cysteine proteinase, putative	0.0047	0.0466	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0047	0.0466	0.8189
Echinococcus multilocularis	cathepsin L cysteine protease	0.0047	0.0466	0.1828
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0047	0.0466	1
Brugia malayi	Cathepsin L-like precursor	0.0047	0.0466	0.0466
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047	0.0466	0.8189
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0052	0.0569	0.2232
Onchocerca volvulus	Cathepsin L homolog	0.0047	0.0466	0.2568
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047	0.0466	0.8189
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0047	0.0466	0.8189
Entamoeba histolytica	cysteine protease, putative	0.0047	0.0466	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0033	0.0148	0.0148
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047	0.0466	0.8189
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0047	0.0466	0.0697
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0079	0.116	0.2217
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047	0.0466	0.8189
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0052	0.0569	1
Onchocerca volvulus		0.0089	0.1386	1
Brugia malayi	Ets-domain containing protein	0.0079	0.116	0.116
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0052	0.0569	0.1209
Loa Loa (eye worm)	fli-1 protein	0.0239	0.4711	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0047	0.0466	0.1828
Schistosoma mansoni	cathepsin F (C01 family)	0.0033	0.0148	0.0315
Schistosoma mansoni	gabp alpha	0.0079	0.116	0.2462
Echinococcus multilocularis	cathepsin b	0.0141	0.2551	1
Echinococcus multilocularis	cysteine protease	0.0047	0.0466	0.1828
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0047	0.0466	0.0697
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047	0.0466	0.8189
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0907	0.1663
Echinococcus multilocularis	cysteine protease	0.0047	0.0466	0.1828
Brugia malayi	Cation transporter family protein	0.0089	0.1386	0.1386
Brugia malayi	hypothetical protein	0.0039	0.0282	0.0282
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047	0.0466	0.8189
Onchocerca volvulus		0.0047	0.0466	0.2568
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0047	0.0466	0.8189
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047	0.0466	0.8189
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0089	0.1386	0.2943
Echinococcus multilocularis	cathepsin b	0.0141	0.2551	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047	0.0466	0.8189
Trypanosoma cruzi	cysteine peptidase, putative	0.0047	0.0466	0.1828
Loa Loa (eye worm)	hypothetical protein	0.0141	0.2551	0.5266
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047	0.0466	0.8189
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0047	0.0466	0.8189
Onchocerca volvulus		0.0047	0.0466	0.2568
Schistosoma mansoni	hypothetical protein	0.0039	0.0282	0.0599
Brugia malayi	Papain family cysteine protease containing protein	0.0047	0.0466	0.0466
Echinococcus granulosus	cathepsin l1	0.0033	0.0148	0.0582
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0047	0.0466	0.8189
Loa Loa (eye worm)	fibroinase	0.0047	0.0466	0.0697
Trypanosoma cruzi	cysteine peptidase, putative	0.0047	0.0466	0.1828
Onchocerca volvulus	Cathepsin F homolog	0.0047	0.0466	0.2568
Schistosoma mansoni	cathepsin F (C01 family)	0.0047	0.0466	0.099
Entamoeba histolytica	hypothetical protein	0.0039	0.0282	0.6055
Giardia lamblia	Cathepsin B precursor	0.0052	0.0569	0.5
Loa Loa (eye worm)	cathepsin B	0.0052	0.0569	0.0923
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0052	0.0569	1
Schistosoma mansoni	ets-related	0.0239	0.4711	1
Brugia malayi	cathepsin B-like cysteine proteinase	0.0141	0.2551	0.2551
Plasmodium vivax	vivapain-2	0.0047	0.0466	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0033	0.0148	0.2606
Onchocerca volvulus		0.0047	0.0466	0.2568
Giardia lamblia	Cathepsin B precursor	0.0052	0.0569	0.5
Entamoeba histolytica	hypothetical protein	0.0039	0.0282	0.6055
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.0282	0.1107
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0047	0.0466	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0047	0.0466	0.8189
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0033	0.0148	0.0582
Trypanosoma cruzi	cysteine peptidase, putative	0.0047	0.0466	0.1828
Plasmodium vivax	vivapain-2	0.0047	0.0466	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0047	0.0466	0.8189
Onchocerca volvulus		0.0047	0.0466	0.2568
Echinococcus granulosus	GA binding protein alpha chain	0.0079	0.116	0.4547
Brugia malayi	Cathepsin L-like precursor	0.0047	0.0466	0.0466
Toxoplasma gondii	cathepsin B	0.0052	0.0569	1
Onchocerca volvulus		0.0047	0.0466	0.2568

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= -7.3	Binding affinity at cloned human Dopamine receptor D4 expressed in HEK 293 cells, using [3H]-nemonapride as radioligand	ChEMBL.	No reference
Ki (binding)	= -5.4	Binding affinity at cloned human Dopamine receptor D2 expressed in CHO cells, using [125I]-iodosulpiride as radioligand	ChEMBL.	No reference
Log Ki (binding)	= 5.4	Binding affinity at cloned human Dopamine receptor D2 expressed in CHO cells, using [125I]-iodosulpiride as radioligand	ChEMBL.	No reference
Log Ki (binding)	= 7.3	Binding affinity at cloned human Dopamine receptor D4 expressed in HEK 293 cells, using [3H]-nemonapride as radioligand	ChEMBL.	No reference
Selectivity (binding)	= 80	Selectivity of D2 receptor over D4 receptor	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: CHEMBL21059

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 24626