TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 488.595 | Formula: C26H37FN4O4
H donors: 2 H acceptors: 4 LogP: 2.9 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CC[C@H](C(C(=O)N1CCC(CC1)CC(=O)O)(C)C)NC(=O)c1ccc(cc1F)C(=N)N1CCCC1
InChi: 1S/C26H37FN4O4/c1-4-21(26(2,3)25(35)31-13-9-17(10-14-31)15-22(32)33)29-24(34)19-8-7-18(16-20(19)27)23(28)30-11-5-6-12-30/h7-8,16-17,21,28H,4-6,9-15H2,1-3H3,(H,29,34)(H,32,33)/t21-/m1/s1
InChiKey: KOTOSSVNNARDKB-OAQYLSRUSA-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	integrin, alpha 2b (platelet glycoprotein IIb of IIb/IIIa complex, antigen CD41)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Integrin alpha pat-2 precursor	Get druggable targets OG5_129341	All targets in OG5_129341
Schistosoma mansoni	integrin alpha	Get druggable targets OG5_129341	All targets in OG5_129341
Schistosoma japonicum	IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing	Get druggable targets OG5_129341	All targets in OG5_129341
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129341	All targets in OG5_129341
Schistosoma japonicum	ko:K06476 integrin alpha 2B, putative	Get druggable targets OG5_129341	All targets in OG5_129341
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129341	All targets in OG5_129341
Loa Loa (eye worm)	integrin alpha pat-2	Get druggable targets OG5_129341	All targets in OG5_129341
Echinococcus multilocularis	integrin alpha 3	Get druggable targets OG5_129341	All targets in OG5_129341
Echinococcus granulosus	integrin alpha 3	Get druggable targets OG5_129341	All targets in OG5_129341

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, papain-like cysteine peptidase	0.0433	0.3013	1
Plasmodium vivax	vivapain-2	0.0433	0.3013	1
Giardia lamblia	Cathepsin B precursor	0.0402	0.2693	0.5
Loa Loa (eye worm)	ctsf protein	0.0433	0.3013	0.3164
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0299	0.1643	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0433	0.3013	1
Entamoeba histolytica	cysteine proteinase, putative	0.0433	0.3013	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0433	0.3013	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0433	0.3013	0.315
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0433	0.3013	0.3164
Echinococcus multilocularis	cysteine protease	0.0433	0.3013	0.315
Loa Loa (eye worm)	hypothetical protein	0.0299	0.1643	0.1725
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1112	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0433	0.3013	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0979	0.863	0.8477
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0433	0.3013	1
Onchocerca volvulus		0.0433	0.3013	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1066	0.9524	0.9471
Loa Loa (eye worm)	cathepsin B	0.0402	0.2693	0.2827
Onchocerca volvulus		0.0433	0.3013	1
Entamoeba histolytica	cysteine protease, putative	0.0433	0.3013	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0299	0.1643	0.3182
Giardia lamblia	Cathepsin B precursor	0.0402	0.2693	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0433	0.3013	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0433	0.3013	0.2234
Loa Loa (eye worm)	hypothetical protein	0.0299	0.1643	0.1725
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0402	0.2693	0.8406
Giardia lamblia	Cathepsin B precursor	0.0402	0.2693	0.5
Loa Loa (eye worm)	cysteine protease	0.0433	0.3013	0.3164
Echinococcus granulosus	cathepsin l1	0.0433	0.3013	0.315
Brugia malayi	Papain family cysteine protease containing protein	0.0237	0.1004	0.1054
Echinococcus multilocularis	cathepsin b	0.1066	0.9524	1
Brugia malayi	Integrin alpha pat-2 precursor	0.0185	0.0463	0.0486
Echinococcus granulosus	cathepsin l1	0.0299	0.1643	0.1709
Entamoeba histolytica	cysteine proteinase, putative	0.0433	0.3013	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0433	0.3013	0.3164
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0402	0.2693	0.1877
Echinococcus granulosus	cathepsin L	0.0237	0.1004	0.1036
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0402	0.2693	0.2461
Echinococcus multilocularis	cysteine protease	0.0433	0.3013	0.315
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1066	0.9524	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0433	0.3013	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0433	0.3013	1
Echinococcus multilocularis	cathepsin b	0.1066	0.9524	1
Onchocerca volvulus		0.0433	0.3013	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0433	0.3013	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0237	0.1004	0.0598
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0433	0.3013	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0402	0.2693	0.1877
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0433	0.3013	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1112	1	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0299	0.1643	0.1725
Trypanosoma cruzi	cysteine peptidase, putative	0.1112	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.1112	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0433	0.3013	1
Brugia malayi	Cathepsin L-like precursor	0.0433	0.3013	0.3164
Echinococcus granulosus	cysteine protease	0.0237	0.1004	0.1036
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1112	1	1
Brugia malayi	cathepsin L-like precursor	0.0299	0.1643	0.1725
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1112	1	1
Brugia malayi	Cathepsin L-like precursor	0.0433	0.3013	0.3164
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0433	0.3013	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0433	0.3013	0.315
Leishmania major	cathepsin L-like protease	0.1112	1	1
Loa Loa (eye worm)	hypothetical protein	0.0433	0.3013	0.3164
Brugia malayi	Cathepsin L-like precursor	0.0433	0.3013	0.3164
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0433	0.3013	1
Echinococcus granulosus	cathepsin b	0.1066	0.9524	1
Leishmania major	cathepsin L-like protease	0.0433	0.3013	0.0438
Brugia malayi	Cathepsin L-like precursor	0.0299	0.1643	0.1725
Brugia malayi	Papain family cysteine protease containing protein	0.0433	0.3013	0.3164
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0433	0.3013	1
Loa Loa (eye worm)	fibroinase	0.0433	0.3013	0.3164
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0433	0.3013	1
Onchocerca volvulus		0.0433	0.3013	1
Loa Loa (eye worm)	hypothetical protein	0.0299	0.1643	0.1725
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1112	1	1
Onchocerca volvulus		0.0433	0.3013	1
Plasmodium vivax	vivapain-2	0.0433	0.3013	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0433	0.3013	0.315
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0433	0.3013	1
Onchocerca volvulus		0.0433	0.3013	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0237	0.1004	0.0598
Echinococcus granulosus	cathepsin L cysteine protease	0.0237	0.1004	0.1036
Onchocerca volvulus		0.0433	0.3013	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1112	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0433	0.3013	0.2815
Trypanosoma cruzi	major cysteine proteinase, putative	0.0784	0.6621	0.6244
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1112	1	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0433	0.3013	0.315
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0433	0.3013	1
Leishmania major	cathepsin L-like protease	0.0433	0.3013	0.0438
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0433	0.3013	0.315
Loa Loa (eye worm)	hypothetical protein	0.1066	0.9524	1
Loa Loa (eye worm)	hypothetical protein	0.0145	0.0054	0.0057
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1066	0.9524	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1112	1	1
Echinococcus granulosus	cathepsin b	0.1066	0.9524	1
Onchocerca volvulus	Cathepsin L homolog	0.0433	0.3013	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0433	0.3013	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1066	0.9524	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0433	0.3013	1
Leishmania major	cathepsin L-like protease	0.0433	0.3013	0.0438
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1112	1	1
Leishmania major	cathepsin L-like protease	0.0433	0.3013	0.0438
Leishmania major	cathepsin L-like protease	0.0433	0.3013	0.0438
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0433	0.3013	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0433	0.3013	1
Brugia malayi	Cathepsin L-like precursor	0.0433	0.3013	0.3164
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0433	0.3013	0.315
Brugia malayi	Cathepsin L-like precursor	0.0433	0.3013	0.3164
Onchocerca volvulus	Cathepsin L homolog	0.0433	0.3013	1
Loa Loa (eye worm)	integrin alpha pat-2	0.0285	0.1491	0.1565
Leishmania major	cysteine peptidase A (CPA)	0.0433	0.3013	0.0438
Trypanosoma cruzi	cysteine peptidase, putative	0.1112	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0433	0.3013	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1112	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0299	0.1643	0.3182
Brugia malayi	cathepsin B-like cysteine proteinase	0.1066	0.9524	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1112	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0237	0.1004	0.1054
Onchocerca volvulus	Cathepsin F homolog	0.0433	0.3013	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0433	0.3013	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0237	0.1004	0.0598
Brugia malayi	Cathepsin L-like precursor	0.0433	0.3013	0.3164
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0433	0.3013	1
Echinococcus multilocularis	cathepsin L	0.0237	0.1004	0.1036
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0433	0.3013	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0433	0.3013	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0433	0.3013	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0299	0.1643	0.1303
Schistosoma mansoni	cathepsin F (C01 family)	0.0433	0.3013	0.2815
Leishmania major	cathepsin L-like protease	0.1112	1	1
Brugia malayi	Cathepsin L-like precursor	0.0299	0.1643	0.1725
Toxoplasma gondii	cathepsin CPL	0.0433	0.3013	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1066	0.9524	1
Trypanosoma cruzi	cysteine peptidase, putative	0.1112	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 7.35	The compound was tested for its inhibitory activity against platelet aggregation	ChEMBL.	10853647
Log IC50 (functional)	= 7.35	The compound was tested for its inhibitory activity against platelet aggregation	ChEMBL.	10853647

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

No external resources registered for this compound

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 290750