TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 323.404 | Formula: C21H22FNO
H donors: 0 H acceptors: 1 LogP: 5.11 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCn1cc(c2c1cccc2)C(=O)Cc1cccc(c1)F
InChi: 1S/C21H22FNO/c1-2-3-6-12-23-15-19(18-10-4-5-11-20(18)23)21(24)14-16-8-7-9-17(22)13-16/h4-5,7-11,13,15H,2-3,6,12,14H2,1H3
InChiKey: ZOBARDBQXUOIQF-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
Rattus norvegicus	Cannabinoid CB1 receptor	Starlite/ChEMBL	References
Homo sapiens	cannabinoid receptor 2 (macrophage)	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
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0139	0.0493	0.1642
Trypanosoma brucei	calpain-like protein, putative	0.0464	0.2671	0.8895
Trichomonas vaginalis	calcium binding protein, putative	0.0071	0.0036	0.012
Loa Loa (eye worm)	hypothetical protein	0.0905	0.5635	0.5635
Plasmodium vivax	calpain, putative	0.0464	0.2671	1
Loa Loa (eye worm)	calpain family protein 1	0.0905	0.5635	0.5635
Loa Loa (eye worm)	cathepsin B	0.0513	0.3003	0.3003
Trypanosoma brucei	antigen, putative	0.0464	0.2671	0.8895
Echinococcus granulosus	calpain 5	0.0464	0.2671	0.2671
Schistosoma mansoni	metabotropic glutamate receptor	0.0077	0.0077	0.0077
Trypanosoma cruzi	calpain cysteine peptidase, putative	0.0139	0.0493	0.0493
Echinococcus granulosus	calpain A	0.0464	0.2671	0.2671
Schistosoma mansoni	calpain-7 (C02 family)	0.0464	0.2671	0.2671
Leishmania major	hypothetical protein, unknown function	0.0139	0.0493	0.1642
Echinococcus granulosus	programmed cell death protein	0.0071	0.0036	0.0036
Echinococcus multilocularis	calpain A	0.1295	0.8256	0.8256
Trypanosoma brucei	cysteine peptidase, putative	0.0139	0.0493	0.1642
Echinococcus multilocularis	cathepsin b	0.1554	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1554	1	1
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0464	0.2671	0.8895
Trypanosoma brucei	calpain, putative	0.0139	0.0493	0.1642
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0139	0.0493	0.0493
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1554	1	1
Trypanosoma brucei	hypothetical protein	0.0139	0.0493	0.1642
Trypanosoma brucei	cysteine peptidase, Clan CA, family C2, putative	0.0139	0.0493	0.1642
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.1294	0.8252	0.8252
Trichomonas vaginalis	Clan CA, family C2, calpain-like cysteine peptidase	0.0139	0.0493	0.1642
Trypanosoma brucei	caltractin, putative	0.0071	0.0036	0.012
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0464	0.2671	0.8895
Leishmania major	calpain-like protein, putative,cysteine peptidase, Clan CA, family C2, putative	0.0139	0.0493	0.1642
Loa Loa (eye worm)	hypothetical protein	0.1554	1	1
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0139	0.0493	0.0493
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0464	0.2671	0.2671
Trypanosoma cruzi	cytoskeleton-associated protein CAP5.5, putative	0.0139	0.0493	0.0493
Brugia malayi	calpain 5	0.0324	0.1735	0.1735
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0105	0.0263	0.0263
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0139	0.0493	0.0493
Trypanosoma cruzi	kinesin, putative	0.0324	0.1735	0.1735
Schistosoma mansoni	calpain-2 (C02 family)	0.0139	0.0493	0.0493
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.1229	0.7813	0.7813
Trypanosoma brucei	cysteine peptidase, Clan CA, family C2, putative	0.0139	0.0493	0.1642
Leishmania major	calpain family cysteine protease-like protein	0.0139	0.0493	0.1642
Giardia lamblia	Cathepsin B precursor	0.0513	0.3003	1
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0493	0.0493
Echinococcus granulosus	calpain	0.0464	0.2671	0.2671
Trichomonas vaginalis	Clan CA, family C2, calpain-like cysteine peptidase	0.0139	0.0493	0.1642
Trypanosoma brucei	calpain, putative	0.0139	0.0493	0.1642
Trichomonas vaginalis	Clan CA, family C2, calpain-like cysteine peptidase	0.0139	0.0493	0.1642
Trypanosoma cruzi	centrin-3	0.0071	0.0036	0.0036
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0139	0.0493	0.1642
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0464	0.2671	0.2671
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0139	0.0493	0.0493
Plasmodium falciparum	calpain	0.0139	0.0493	0.5
Brugia malayi	calpain 7	0.0464	0.2671	0.2671
Giardia lamblia	Cathepsin B precursor	0.0513	0.3003	1
Trypanosoma cruzi	cytoskeleton-associated protein CAP5.5, putative	0.0139	0.0493	0.0493
Trichomonas vaginalis	Clan CA, family C2, calpain-like cysteine peptidase	0.0139	0.0493	0.1642
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0139	0.0493	0.1642
Trypanosoma brucei	calpain-like protein, putative	0.0464	0.2671	0.8895
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0114	0.0321	0.0321
Echinococcus multilocularis	hypothetical protein	0.0464	0.2671	0.2671
Trypanosoma brucei	Calpain-like protein 1.2	0.0139	0.0493	0.1642
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0139	0.0493	0.1642
Echinococcus multilocularis	cathepsin b	0.1554	1	1
Trichomonas vaginalis	Clan CA, family C2, calpain-like cysteine peptidase	0.0139	0.0493	0.1642
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0513	0.3003	1
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0139	0.0493	0.0493
Echinococcus granulosus	calpain 7 C02 family	0.0464	0.2671	0.2671
Loa Loa (eye worm)	glutamate receptor	0.0092	0.0178	0.0178
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0464	0.2671	0.2671
Toxoplasma gondii	cathepsin B	0.0513	0.3003	1
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0139	0.0493	0.1642
Trypanosoma brucei	cysteine peptidase, Clan CA, family C2, putative	0.0464	0.2671	0.8895
Trichomonas vaginalis	calpain, putative	0.0139	0.0493	0.1642
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0139	0.0493	0.1642
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0139	0.0493	0.1642
Schistosoma mansoni	Mername-AA248 (C02 family)	0.0464	0.2671	0.2671
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0139	0.0493	0.1642
Trypanosoma brucei	cytoskeleton-associated protein CAP5.5, putative	0.0139	0.0493	0.1642
Echinococcus multilocularis	programmed cell death protein	0.0071	0.0036	0.0036
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0139	0.0493	0.1642
Brugia malayi	calpain 5	0.0139	0.0493	0.0493
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0139	0.0493	0.1642
Echinococcus multilocularis	programmed cell death protein	0.0071	0.0036	0.0036
Trichomonas vaginalis	hypothetical protein	0.0139	0.0493	0.1642
Trypanosoma brucei	calpain-like protein, putative	0.0464	0.2671	0.8895
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0139	0.0493	0.1642
Brugia malayi	calpain family protein 1	0.1229	0.7813	0.7813
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0139	0.0493	0.0493
Leishmania major	cytoskeleton-associated protein CAP5.5, putative,cysteine peptidase, Clan CA, family C2, putative	0.0139	0.0493	0.1642
Entamoeba histolytica	calpain large subunit domain III containing protein	0.0324	0.1735	1
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0077	0.0077	0.0077
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0084	0.0119	0.0119
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0464	0.2671	0.2671
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0139	0.0493	0.1642
Leishmania major	calpain protease-like protein	0.0139	0.0493	0.1642
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0139	0.0493	0.0493
Trypanosoma brucei	kinesin, putative	0.0324	0.1735	0.5777
Trichomonas vaginalis	calpain, putative	0.0139	0.0493	0.1642
Loa Loa (eye worm)	calpain 5	0.0324	0.1735	0.1735
Leishmania major	calpain, putative,cysteine peptidase, Clan CA, family C2, putative	0.0464	0.2671	0.8895
Trypanosoma brucei	Calpain-like protein CALP1.3	0.0139	0.0493	0.1642
Schistosoma mansoni	calpain (C02 family)	0.0464	0.2671	0.2671
Trypanosoma brucei	Calpain-like protein 1.1	0.0139	0.0493	0.1642
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.1294	0.8252	0.8252
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.1294	0.8252	0.8252
Trypanosoma cruzi	centrin, putative	0.0071	0.0036	0.0036
Trypanosoma brucei	cysteine peptidase, Clan CA, family C2, putative	0.0139	0.0493	0.1642
Echinococcus multilocularis	calpain family protein 1, d	0.0905	0.5635	0.5635
Trypanosoma cruzi	cytoskeleton-associated protein CAP5.5, putative	0.0139	0.0493	0.0493
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0139	0.0493	0.0493
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.1294	0.8252	0.8252
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0139	0.0493	0.0493
Trypanosoma cruzi	kinesin, putative	0.0324	0.1735	0.1735
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0513	0.3003	1
Trichomonas vaginalis	calmodulin, putative	0.0071	0.0036	0.012
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0139	0.0493	0.1642
Trichomonas vaginalis	conserved hypothetical protein	0.0139	0.0493	0.1642
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0513	0.3003	0.3003
Entamoeba histolytica	grainin 2	0.0071	0.0036	0.0208
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0139	0.0493	0.1642
Trypanosoma cruzi	calpain cysteine peptidase, putative	0.0464	0.2671	0.2671
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0139	0.0493	0.0493
Echinococcus multilocularis	calpain 7 (C02 family)	0.0464	0.2671	0.2671
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0513	0.3003	1
Trypanosoma cruzi	conserved protein	0.0139	0.0493	0.0493
Leishmania major	kinesin, putative	0.0324	0.1735	0.5777
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1554	1	1
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0077	0.0077	0.0077
Trypanosoma brucei	glucosamine 6-phosphate n-acetyltransferase	0.0139	0.0493	0.1642
Trypanosoma brucei	centrin-3	0.0071	0.0036	0.012
Trichomonas vaginalis	Clan CA, family C2, calpain-like cysteine peptidase	0.0139	0.0493	0.1642
Loa Loa (eye worm)	hypothetical protein	0.0765	0.4699	0.4699
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1554	1	1
Trypanosoma brucei	Calpain-like protein 2	0.0139	0.0493	0.1642
Schistosoma mansoni	calpain C (C02 family)	0.0464	0.2671	0.2671
Echinococcus multilocularis	calpain	0.0464	0.2671	0.2671
Echinococcus granulosus	calpain A	0.1295	0.8256	0.8256
Toxoplasma gondii	calpain family cysteine protease domain-containing protein	0.0139	0.0493	0.1642
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0464	0.2671	0.2671
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0513	0.3003	0.3003
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0114	0.0321	0.0321
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0464	0.2671	0.8895
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0139	0.0493	0.0493
Leishmania major	hypothetical protein, conserved	0.0139	0.0493	0.1642
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0092	0.0178	0.0178
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0139	0.0493	0.0493
Trypanosoma brucei	calpain-like protein, putative	0.0464	0.2671	0.8895
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1554	1	1
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0321	0.0321
Giardia lamblia	Cathepsin B precursor	0.0513	0.3003	1
Entamoeba histolytica	protein kinase, putative	0.0324	0.1735	1
Echinococcus granulosus	cathepsin b	0.1554	1	1
Schistosoma mansoni	calpain-7 (C02 family)	0.0464	0.2671	0.2671
Trichomonas vaginalis	calpain, putative	0.0139	0.0493	0.1642
Entamoeba histolytica	calpain family cysteine protease, putative	0.0139	0.0493	0.2843
Brugia malayi	calpain D	0.0139	0.0493	0.0493
Echinococcus multilocularis	calpain 5	0.0464	0.2671	0.2671
Onchocerca volvulus		0.0765	0.4699	1
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0139	0.0493	0.0493
Brugia malayi	calpain family protein 1	0.1229	0.7813	0.7813
Loa Loa (eye worm)	calpain family protein 1	0.1229	0.7813	0.7813
Loa Loa (eye worm)	hypothetical protein	0.1089	0.6876	0.6876
Loa Loa (eye worm)	calpain	0.0464	0.2671	0.2671
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0464	0.2671	0.2671
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0139	0.0493	0.0493
Trypanosoma cruzi	centrin, putative	0.0071	0.0036	0.0036
Loa Loa (eye worm)	hypothetical protein	0.1229	0.7813	0.7813
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0464	0.2671	0.2671
Loa Loa (eye worm)	calpain D	0.0139	0.0493	0.0493
Echinococcus granulosus	cathepsin b	0.1554	1	1
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0139	0.0493	0.1642
Toxoplasma gondii	hypothetical protein	0.0139	0.0493	0.1642
Schistosoma mansoni	hypothetical protein	0.0139	0.0493	0.0493
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0464	0.2671	0.2671
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0464	0.2671	0.2671

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 7.04	Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay	ChEMBL.	19249138
Ki (binding)	= 7.142	Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay	ChEMBL.	19249138
Ki (binding)	= 72 nM	Binding affinity to displace [3H]CP-55,940 from CB1 receptor of rat brain	ChEMBL.	16005223
Ki (binding)	= 72 nM	Binding affinity to displace [3H]CP-55,940 from CB1 receptor of rat brain	ChEMBL.	16005223
Ki (binding)	= 91 nM	Binding affinity to displace [3H]CP-55,940 from cloned human CB2 receptor	ChEMBL.	16005223
Ki (binding)	= 91 nM	Binding affinity to displace [3H]CP-55,940 from cloned human CB2 receptor	ChEMBL.	16005223
Ratio (binding)	= 0.79	Ratio of the binding affinity towards CB1 receptor to that of CB2 receptor	ChEMBL.	16005223

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: CHEMBL189545

Bibliographic References

2 literature references were 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 328744