TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 433.467 | Formula: C23H26F3N3O2
H donors: 0 H acceptors: 1 LogP: 4.3 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CC1Cc2c(N1C(=O)CN1CCN(CC1)Cc1ccc(cc1)OC(F)(F)F)cccc2
InChi: 1S/C23H26F3N3O2/c1-17-14-19-4-2-3-5-21(19)29(17)22(30)16-28-12-10-27(11-13-28)15-18-6-8-20(9-7-18)31-23(24,25)26/h2-9,17H,10-16H2,1H3
InChiKey: WSHBIOWJEQBSLU-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	References
Rattus norvegicus	Adrenergic receptor alpha-1	Starlite/ChEMBL	References
Homo sapiens	dopamine receptor D2	Starlite/ChEMBL	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
Onchocerca volvulus		0.2177	0.406	1
Trypanosoma cruzi	cysteine peptidase, putative	0.2177	0.406	0.406
Leishmania major	cathepsin L-like protease	0.2177	0.406	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.2177	0.406	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.2177	0.406	0.406
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.2177	0.406	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.1696	0.2754	0.5173
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.4368	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.2177	0.406	0.406
Trypanosoma cruzi	cysteine protease, putative	0.118	0.1354	0.1354
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2177	0.406	1
Schistosoma mansoni	cathepsin F (C01 family)	0.1497	0.2215	0.2215
Loa Loa (eye worm)	hypothetical protein	0.1497	0.2215	0.2215
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2177	0.406	1
Trypanosoma cruzi	cysteine proteinase, putative	0.118	0.1354	0.1354
Loa Loa (eye worm)	fibroinase	0.2177	0.406	0.406
Giardia lamblia	Cathepsin B precursor	0.1696	0.2754	0.5
Onchocerca volvulus	Cathepsin L homolog	0.2177	0.406	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.2177	0.406	0.406
Plasmodium vivax	vivapain-1	0.118	0.1354	0.3336
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.1696	0.2754	0.5173
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2177	0.406	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1497	0.2215	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2177	0.406	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2177	0.406	1
Loa Loa (eye worm)	hypothetical protein	0.1497	0.2215	0.2215
Toxoplasma gondii	cathepsin CPL	0.2177	0.406	1
Brugia malayi	Cathepsin L-like precursor	0.1497	0.2215	0.2215
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2177	0.406	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2177	0.406	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.4368	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2177	0.406	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.1497	0.2215	0.2215
Onchocerca volvulus		0.2177	0.406	1
Trypanosoma cruzi	cruzipain precursor, putative	0.2177	0.406	0.406
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2177	0.406	1
Loa Loa (eye worm)	cysteine protease	0.2177	0.406	0.406
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2177	0.406	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2177	0.406	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2177	0.406	1
Leishmania major	cysteine peptidase A (CPA)	0.2177	0.406	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.2177	0.406	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2177	0.406	1
Echinococcus multilocularis	cathepsin b	0.4368	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2177	0.406	1
Onchocerca volvulus		0.2177	0.406	1
Entamoeba histolytica	cysteine proteinase, putative	0.2177	0.406	1
Onchocerca volvulus		0.2177	0.406	1
Schistosoma mansoni	cathepsin F (C01 family)	0.2177	0.406	0.406
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.2177	0.406	1
Brugia malayi	Cathepsin L-like precursor	0.2177	0.406	0.406
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2177	0.406	1
Leishmania major	cathepsin L-like protease	0.2177	0.406	1
Brugia malayi	Cathepsin L-like precursor	0.1497	0.2215	0.2215
Leishmania major	cathepsin L-like protease	0.2177	0.406	1
Onchocerca volvulus	Cathepsin F homolog	0.2177	0.406	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.2177	0.406	0.313
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.118	0.1354	0.1354
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.118	0.1354	0.1354
Brugia malayi	Cathepsin L-like precursor	0.2177	0.406	0.406
Onchocerca volvulus		0.2177	0.406	1
Leishmania major	cathepsin L-like protease	0.2177	0.406	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2177	0.406	1
Schistosoma mansoni	cathepsin F (C01 family)	0.2177	0.406	0.406
Loa Loa (eye worm)	hypothetical protein	0.2177	0.406	0.406
Trypanosoma cruzi	cysteine proteinase, putative	0.118	0.1354	0.1354
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2177	0.406	1
Loa Loa (eye worm)	hypothetical protein	0.4368	1	1
Echinococcus multilocularis	cathepsin b	0.4368	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2177	0.406	1
Brugia malayi	Papain family cysteine protease containing protein	0.2177	0.406	0.406
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.2177	0.406	0.313
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2177	0.406	1
Brugia malayi	Papain family cysteine protease containing protein	0.118	0.1354	0.1354
Entamoeba histolytica	cysteine proteinase, putative	0.1497	0.2215	0.3182
Onchocerca volvulus		0.2177	0.406	1
Trypanosoma cruzi	cysteine peptidase, putative	0.2177	0.406	0.406
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.118	0.1354	0.1354
Plasmodium vivax	unspecified product	0.118	0.1354	0.3336
Loa Loa (eye worm)	hypothetical protein	0.1497	0.2215	0.2215
Trypanosoma cruzi	cysteine peptidase, putative	0.2177	0.406	0.406
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2177	0.406	1
Plasmodium vivax	vivapain-2	0.2177	0.406	1
Plasmodium vivax	vivapain-3	0.118	0.1354	0.3336
Echinococcus granulosus	cathepsin l cysteine peptidase	0.2177	0.406	0.313
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2177	0.406	1
Brugia malayi	Cathepsin L-like precursor	0.2177	0.406	0.406
Echinococcus granulosus	cathepsin l1	0.2177	0.406	0.313
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.4368	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.2177	0.406	0.313
Leishmania major	cathepsin L-like protease	0.2177	0.406	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.2177	0.406	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.118	0.1354	0.1354
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2177	0.406	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.4368	1	1
Leishmania major	cathepsin L-like protease	0.2177	0.406	1
Echinococcus granulosus	cathepsin l1	0.1497	0.2215	0.0996
Entamoeba histolytica	cysteine proteinase, putative	0.2177	0.406	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2177	0.406	1
Onchocerca volvulus	Cathepsin L homolog	0.2177	0.406	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.1497	0.2215	0.2215
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2177	0.406	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.4368	1	1
Echinococcus granulosus	cathepsin b	0.4368	1	1
Brugia malayi	Cathepsin L-like precursor	0.2177	0.406	0.406
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2177	0.406	1
Brugia malayi	Cathepsin L-like precursor	0.2177	0.406	0.406
Giardia lamblia	Cathepsin B precursor	0.1696	0.2754	0.5
Echinococcus multilocularis	cysteine protease	0.2177	0.406	0.313
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.2177	0.406	0.313
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2177	0.406	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2177	0.406	1
Brugia malayi	cathepsin L-like precursor	0.1497	0.2215	0.2215
Loa Loa (eye worm)	cathepsin B	0.1696	0.2754	0.2754
Entamoeba histolytica	cysteine protease, putative	0.2177	0.406	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2177	0.406	1
Leishmania major	cathepsin L-like protease	0.2177	0.406	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1696	0.2754	0.2754
Plasmodium vivax	vivapain-2	0.2177	0.406	1
Echinococcus multilocularis	cysteine protease	0.2177	0.406	0.313
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2177	0.406	1
Echinococcus granulosus	cathepsin b	0.4368	1	1
Onchocerca volvulus		0.2177	0.406	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.2177	0.406	0.313
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1696	0.2754	0.2754
Brugia malayi	Papain family cysteine protease containing protein	0.118	0.1354	0.1354
Leishmania major	cathepsin L-like protease	0.2177	0.406	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2177	0.406	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2177	0.406	1
Giardia lamblia	Cathepsin B precursor	0.1696	0.2754	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1497	0.2215	0.3182
Trypanosoma cruzi	cysteine peptidase, putative	0.118	0.1354	0.1354
Loa Loa (eye worm)	ctsf protein	0.2177	0.406	0.406
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.2177	0.406	1
Brugia malayi	Cathepsin L-like precursor	0.2177	0.406	0.406
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.2177	0.406	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2177	0.406	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 5 nM	Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand	ChEMBL.	12372512
Ki (binding)	= 5 nM	Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand	ChEMBL.	12372512
Ki (binding)	= 3823 nM	Binding affinity towards human dopamine D2 receptor, using [3H]-YM-09151 as a radioligand	ChEMBL.	12372512
Ki (binding)	= 3823 nM	Binding affinity towards human dopamine D2 receptor, using [3H]-YM-09151 as a radioligand	ChEMBL.	12372512
Ki (binding)	= 4164.99999999998 nM	Binding affinity towards Alpha-1 adrenergic receptor via standard competitive displacement assay using rat brain homogenate with [3H]-prazosin as radioligand	ChEMBL.	12372512
Ki (binding)	= 4165 nM	Binding affinity towards Alpha-1 adrenergic receptor via standard competitive displacement assay using rat brain homogenate with [3H]-prazosin as radioligand	ChEMBL.	12372512

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: CHEMBL106208

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 176078