TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1066.96 | Formula: C42H56F6N12O14
H donors: 12 H acceptors: 14 LogP: 1.11 Rotable bonds: 20
Rule of 5 violations (Lipinski): 4
SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.NC(=NCCC[C@H]1C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCc2cc(C(=O)N[C@@H](C(=O)N1C)CCCCNC(=O)c1ccc(nc1)NNC(=O)OC(C)(C)C)ccc2)N
InChi: 1S/C38H54N12O10.2C2HF3O2/c1-38(2,3)60-37(59)49-48-28-14-13-24(20-43-28)31(54)41-15-6-5-11-25-35(58)50(4)27(12-8-16-42-36(39)40)34(57)45-21-29(51)46-26(18-30(52)53)33(56)44-19-22-9-7-10-23(17-22)32(55)47-25;2*3-2(4,5)1(6)7/h7,9-10,13-14,17,20,25-27H,5-6,8,11-12,15-16,18-19,21H2,1-4H3,(H,41,54)(H,43,48)(H,44,56)(H,45,57)(H,46,51)(H,47,55)(H,49,59)(H,52,53)(H4,39,40,42);2*(H,6,7)/t25-,26+,27+;;/m1../s1
InChiKey: BMVLVLYYEHPTOX-DXVZVFRVSA-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	No references

Predicted pathogen targets for this compound

By orthology

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

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
Brugia malayi	RNA, U transporter 1	0.0096	0.0331	0.0331
Wolbachia endosymbiont of Brugia malayi	malonyl-CoA decarboxylase	0.1727	1	0.5
Onchocerca volvulus		0.0042	0.0013	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0013	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0013	0.5
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0013	0.0013
Mycobacterium leprae	Probable lipase LipE	0.0042	0.0013	0.5
Trichomonas vaginalis	esterase, putative	0.0042	0.0013	0.5
Mycobacterium ulcerans	hypothetical protein	0.0042	0.0013	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.014	0.0593	0.0593
Onchocerca volvulus		0.0042	0.0013	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0013	0.007
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0359	0.1891	0.1891
Brugia malayi	beta-lactamase	0.0042	0.0013	0.0013
Onchocerca volvulus		0.0042	0.0013	0.5
Mycobacterium ulcerans	esterase/lipase LipP	0.0042	0.0013	0.5
Brugia malayi	beta-lactamase family protein	0.0042	0.0013	0.0013
Mycobacterium ulcerans	beta-lactamase	0.0042	0.0013	0.5
Echinococcus multilocularis	integrin alpha 3	0.0142	0.0604	0.3145
Schistosoma mansoni	integrin alpha-ps	0.0043	0.002	0.0106
Trypanosoma cruzi	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.0679	0.3786	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0013	0.0013
Echinococcus granulosus	integrin alpha 3	0.0142	0.0604	0.3145
Mycobacterium leprae	conserved hypothetical protein	0.0042	0.0013	0.5
Loa Loa (eye worm)	beta-lactamase	0.0042	0.0013	0.0013
Trypanosoma cruzi	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.0679	0.3786	1
Loa Loa (eye worm)	hypothetical protein	0.0145	0.0624	0.0624
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.0109	0.0109
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.0109	0.0109
Echinococcus multilocularis	snurportin 1	0.0359	0.1891	1
Echinococcus granulosus	integrin alpha ps	0.0083	0.0255	0.1289
Echinococcus multilocularis	integrin alpha ps	0.0083	0.0255	0.1289
Schistosoma mansoni	integrin alpha	0.0185	0.0859	0.4544
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0013	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.002	0.002
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0268	0.1353	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0013	0.0013
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0013	0.5
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.1727	1	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0042	0.0013	0.5
Toxoplasma gondii	ABC1 family protein	0.0042	0.0013	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.0013	0.0013
Loa Loa (eye worm)	integrin alpha pat-2	0.0285	0.1452	0.1452
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0109	0.0109
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.014	0.0593	0.0593
Mycobacterium ulcerans	lipase LipD	0.0042	0.0013	0.5
Schistosoma mansoni	integrin alpha-ps	0.0083	0.0255	0.135
Brugia malayi	Integrin alpha pat-2 precursor	0.0185	0.0859	0.0859
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0013	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.0109	0.0109
Echinococcus granulosus	snurportin 1	0.0359	0.1891	1
Brugia malayi	beta-lactamase family protein	0.0042	0.0013	0.0013
Leishmania major	malonyl-coa decarboxylase-like protein	0.0679	0.3786	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0013	0.0013
Schistosoma mansoni	hypothetical protein	0.0359	0.1891	1
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0368	0.0368
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0013	0.007
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0013	0.5
Trypanosoma brucei	malonyl-CoA decarboxylase, mitochondrial precursor, putative	0.0679	0.3786	1
Echinococcus multilocularis	integrin alpha ps	0.0083	0.0255	0.1289

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 16 nM	Inhibition of I-125-fibrinogen binding to alpha IIb beta3 integrin as inhibition of activated platelets	ChEMBL.	No reference
IC50 (binding)	= 16 nM	Inhibition of I-125-fibrinogen binding to alpha IIb beta3 integrin as inhibition of activated platelets	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

No external resources registered for this compound

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 406681