TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 558.658 | Formula: C29H33F3N4O2S
H donors: 1 H acceptors: 3 LogP: 7.3 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: O=C(OC(C)(C)C)NC1CCN(C1)c1ncnc(c1)c1ccc(c(c1)C(F)(F)F)Sc1ccccc1C(C)C
InChi: 1S/C29H33F3N4O2S/c1-18(2)21-8-6-7-9-24(21)39-25-11-10-19(14-22(25)29(30,31)32)23-15-26(34-17-33-23)36-13-12-20(16-36)35-27(37)38-28(3,4)5/h6-11,14-15,17-18,20H,12-13,16H2,1-5H3,(H,35,37)
InChiKey: OLMNMKWZYAOBIK-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	integrin, beta 2 (complement component 3 receptor 3 and 4 subunit)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	integrin beta subunit	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma japonicum	Integrin beta-PS precursor, putative	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma japonicum	Integrin beta-3 precursor, putative	Get druggable targets OG5_127959	All targets in OG5_127959
Echinococcus granulosus	integrin beta 2	Get druggable targets OG5_127959	All targets in OG5_127959
Brugia malayi	Integrin beta pat-3 precursor	Get druggable targets OG5_127959	All targets in OG5_127959
Loa Loa (eye worm)	integrin beta-2	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma japonicum	ko:K06464 integrin beta 2, putative	Get druggable targets OG5_127959	All targets in OG5_127959
Echinococcus multilocularis	integrin beta 2	Get druggable targets OG5_127959	All targets in OG5_127959

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
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0902	0.4197	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0699	0.2887	0.275
Brugia malayi	Papain family cysteine protease containing protein	0.0902	0.4197	0.4085
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0902	0.4197	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0902	0.4197	1
Entamoeba histolytica	cysteine protease, putative	0.0902	0.4197	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0902	0.4197	0.4085
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0699	0.2887	0.5098
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0902	0.4197	0.3926
Echinococcus granulosus	cathepsin l1	0.0902	0.4197	0.3926
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0902	0.4197	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0902	0.4197	1
Plasmodium vivax	vivapain-3	0.0488	0.1524	0.3332
Trypanosoma cruzi	cysteine peptidase, putative	0.0902	0.4197	0.4085
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0902	0.4197	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1799	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0902	0.4197	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0902	0.4197	1
Onchocerca volvulus		0.0902	0.4197	1
Echinococcus multilocularis	cathepsin b	0.1799	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0488	0.1524	0.1361
Leishmania major	cathepsin L-like protease	0.0902	0.4197	1
Leishmania major	cathepsin L-like protease	0.0902	0.4197	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0902	0.4197	1
Loa Loa (eye worm)	cathepsin B	0.0699	0.2887	0.275
Brugia malayi	Cathepsin L-like precursor	0.0902	0.4197	0.4085
Leishmania major	cathepsin L-like protease	0.0902	0.4197	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0699	0.2887	0.5098
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0902	0.4197	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0902	0.4197	1
Onchocerca volvulus		0.0902	0.4197	1
Plasmodium vivax	unspecified product	0.0488	0.1524	0.3332
Echinococcus granulosus	cathepsin b	0.1799	1	1
Echinococcus multilocularis	cysteine protease	0.0902	0.4197	0.3926
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0902	0.4197	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0488	0.1524	0.1524
Brugia malayi	Cathepsin L-like precursor	0.062	0.2375	0.2228
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0488	0.1524	0.1524
Entamoeba histolytica	cysteine proteinase, putative	0.0902	0.4197	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0902	0.4197	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0902	0.4197	1
Loa Loa (eye worm)	ctsf protein	0.0902	0.4197	0.4085
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0902	0.4197	0.4085
Echinococcus granulosus	cathepsin L	0.0488	0.1524	0.1129
Loa Loa (eye worm)	hypothetical protein	0.062	0.2375	0.2228
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0699	0.2887	0.2887
Trypanosoma cruzi	cysteine peptidase, putative	0.0902	0.4197	0.4085
Loa Loa (eye worm)	fibroinase	0.0902	0.4197	0.4085
Onchocerca volvulus		0.0902	0.4197	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0488	0.1524	0.1361
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0488	0.1524	0.1361
Trypanosoma cruzi	cysteine protease, putative	0.0488	0.1524	0.1361
Entamoeba histolytica	cysteine proteinase, putative	0.0902	0.4197	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0902	0.4197	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0902	0.4197	1
Leishmania major	cathepsin L-like protease	0.0902	0.4197	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0902	0.4197	1
Echinococcus granulosus	cathepsin l1	0.062	0.2375	0.2019
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.062	0.2375	0.2228
Brugia malayi	Papain family cysteine protease containing protein	0.0488	0.1524	0.1361
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.062	0.2375	0.3182
Echinococcus multilocularis	cathepsin L	0.0488	0.1524	0.1129
Onchocerca volvulus	Cathepsin F homolog	0.0902	0.4197	1
Giardia lamblia	Cathepsin B precursor	0.0699	0.2887	0.5
Echinococcus multilocularis	cysteine protease	0.0902	0.4197	0.3926
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0902	0.4197	1
Echinococcus multilocularis	cathepsin b	0.1799	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.062	0.2375	0.2375
Entamoeba histolytica	cysteine proteinase, putative	0.062	0.2375	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0902	0.4197	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0902	0.4197	0.3926
Echinococcus granulosus	cathepsin L cysteine protease	0.0488	0.1524	0.1129
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0902	0.4197	1
Giardia lamblia	Cathepsin B precursor	0.0699	0.2887	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.062	0.2375	0.3182
Trypanosoma cruzi	cysteine proteinase, putative	0.0488	0.1524	0.1361
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0902	0.4197	1
Plasmodium vivax	vivapain-2	0.0902	0.4197	1
Brugia malayi	Integrin beta pat-3 precursor	0.0439	0.1207	0.1038
Leishmania major	cysteine peptidase A (CPA)	0.0902	0.4197	1
Onchocerca volvulus		0.0902	0.4197	1
Leishmania major	cathepsin L-like protease	0.0902	0.4197	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0902	0.4197	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0902	0.4197	0.4197
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1799	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0902	0.4197	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0902	0.4197	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0902	0.4197	0.3926
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0902	0.4197	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1799	1	1
Loa Loa (eye worm)	cysteine protease	0.0902	0.4197	0.4085
Trypanosoma cruzi	cysteine peptidase, putative	0.0488	0.1524	0.1361
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0902	0.4197	1
Giardia lamblia	Cathepsin B precursor	0.0699	0.2887	0.5
Loa Loa (eye worm)	hypothetical protein	0.062	0.2375	0.2228
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0902	0.4197	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0902	0.4197	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1799	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0902	0.4197	0.4085
Leishmania major	cathepsin L-like protease	0.0902	0.4197	1
Loa Loa (eye worm)	hypothetical protein	0.0902	0.4197	0.4085
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0902	0.4197	0.3926
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0902	0.4197	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0902	0.4197	0.3926
Onchocerca volvulus	Cathepsin L homolog	0.0902	0.4197	1
Brugia malayi	Cathepsin L-like precursor	0.062	0.2375	0.2228
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0902	0.4197	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0902	0.4197	0.3926
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0902	0.4197	1
Brugia malayi	cathepsin L-like precursor	0.062	0.2375	0.2228
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1799	1	1
Leishmania major	cathepsin L-like protease	0.0902	0.4197	1
Loa Loa (eye worm)	integrin beta-2	0.0439	0.1207	0.1038
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0902	0.4197	1
Onchocerca volvulus		0.0902	0.4197	1
Brugia malayi	Cathepsin L-like precursor	0.0902	0.4197	0.4085
Leishmania major	cathepsin L-like protease	0.0902	0.4197	1
Onchocerca volvulus	Cathepsin L homolog	0.0902	0.4197	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0902	0.4197	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0902	0.4197	0.4085
Plasmodium vivax	vivapain-2	0.0902	0.4197	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0902	0.4197	1
Loa Loa (eye worm)	hypothetical protein	0.1799	1	1
Onchocerca volvulus		0.0902	0.4197	1
Echinococcus granulosus	cathepsin b	0.1799	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0902	0.4197	1
Brugia malayi	Cathepsin L-like precursor	0.0902	0.4197	0.4085
Brugia malayi	Cathepsin L-like precursor	0.0902	0.4197	0.4085
Plasmodium vivax	vivapain-1	0.0488	0.1524	0.3332
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0488	0.1524	0.1524
Onchocerca volvulus		0.0902	0.4197	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0902	0.4197	0.4085
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0902	0.4197	1
Brugia malayi	Cathepsin L-like precursor	0.0902	0.4197	0.4085
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0902	0.4197	1
Toxoplasma gondii	cathepsin CPL	0.0902	0.4197	1
Brugia malayi	Cathepsin L-like precursor	0.0902	0.4197	0.4085
Schistosoma mansoni	cathepsin s	0.0282	0.0189	0.0189
Echinococcus granulosus	cysteine protease	0.0488	0.1524	0.1129
Schistosoma mansoni	cathepsin F (C01 family)	0.0902	0.4197	0.4197
Loa Loa (eye worm)	hypothetical protein	0.062	0.2375	0.2228
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0902	0.4197	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0902	0.4197	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.062	0.2375	0.2228

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 550 nM	Inhibitory concentration against integrin LFA-1/ICAM-1 binding complex	ChEMBL.	15582439
IC50 (binding)	= 550 nM	Inhibitory concentration against integrin LFA-1/ICAM-1 binding complex	ChEMBL.	15582439

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 319396