TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 601.647 | Formula: C29H33F6N3O2S
H donors: 1 H acceptors: 1 LogP: 6.65 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: O=C(N1CCOCC1)/C=C/c1ccc(c(c1C(F)(F)F)C(F)(F)F)Sc1cccc(c1)NC1CCN(CC1)C(C)C
InChi: 1S/C29H33F6N3O2S/c1-19(2)37-12-10-21(11-13-37)36-22-4-3-5-23(18-22)41-24-8-6-20(7-9-25(39)38-14-16-40-17-15-38)26(28(30,31)32)27(24)29(33,34)35/h3-9,18-19,21,36H,10-17H2,1-2H3/b9-7+
InChiKey: VORCYKUSPCBIIJ-VQHVLOKHSA-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)		References
Homo sapiens	integrin, alpha L (antigen CD11A (p180), lymphocyte function-associated antigen 1	Starlite/ChEMBL	References
Homo sapiens	intercellular adhesion molecule 1		References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	integrin beta-2	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma mansoni	integrin beta subunit	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
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
Schistosoma japonicum	Integrin beta-PS precursor, putative	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
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
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0071	0.0487	0.0515
Echinococcus granulosus	survival motor neuron protein 1	0.0267	0.3317	0.5636
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0071	0.0487	0.0515
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0071	0.0487	0.0828
Schistosoma mansoni	thyroid hormone receptor	0.0071	0.0487	0.0828
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0071	0.0487	0.0912
Brugia malayi	steroid hormone receptor	0.0071	0.0487	0.0515
Echinococcus multilocularis	jumonji domain containing protein	0.0046	0.0117	0.0219
Onchocerca volvulus	Protein ultraspiracle homolog	0.0071	0.0487	0.0251
Echinococcus multilocularis	integrin alpha ps	0.0066	0.0414	0.0776
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0071	0.0487	0.0912
Brugia malayi	ecdysteroid receptor	0.0071	0.0487	0.0515
Schistosoma mansoni	nuclear hormone receptor	0.0071	0.0487	0.0828
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0071	0.0487	0.0515
Schistosoma mansoni	survival motor neuron protein	0.0054	0.0242	0.0411
Trichomonas vaginalis	CAMK family protein kinase	0.0106	0.0997	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0071	0.0487	0.0828
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0106	0.0997	0.5
Trypanosoma brucei	polo-like protein kinase	0.0106	0.0997	0.5
Schistosoma mansoni	jumonji/arid domain-containing protein	0.004	0.0031	0.0052
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0071	0.0487	0.0515
Echinococcus granulosus	integrin beta 2	0.0322	0.4115	0.6992
Schistosoma mansoni	hypothetical protein	0.0054	0.0242	0.0411
Schistosoma mansoni	jumonji domain containing protein	0.0086	0.0693	0.1178
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0487	0.0515
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0071	0.0487	0.0515
Trichomonas vaginalis	CAMK family protein kinase	0.0106	0.0997	1
Brugia malayi	Integrin alpha pat-2 precursor	0.0066	0.0414	0.0438
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0071	0.0487	0.0912
Brugia malayi	nuclear hormone receptor	0.0071	0.0487	0.0515
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0071	0.0487	0.0912
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0071	0.0487	0.0828
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0106	0.0997	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0071	0.0487	0.0828
Loa Loa (eye worm)	hypothetical protein	0.0112	0.1074	0.1136
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0071	0.0487	0.0515
Echinococcus granulosus	integrin alpha ps	0.0066	0.0414	0.0704
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0071	0.0487	0.0828
Trypanosoma cruzi	polo-like protein kinase, putative	0.0106	0.0997	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0071	0.0487	0.0515
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0071	0.0487	0.0515
Brugia malayi	serine/threonine-protein kinase plk-2	0.0106	0.0997	0.1055
Loa Loa (eye worm)	integrin beta-2	0.0439	0.582	0.6156
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0071	0.0487	0.0515
Schistosoma mansoni	jumonji/arid domain-containing protein	0.004	0.0031	0.0052
Trichomonas vaginalis	CAMK family protein kinase	0.0106	0.0997	1
Brugia malayi	nuclear receptor NHR-88	0.0071	0.0487	0.0515
Echinococcus granulosus	ecdysone induced protein 78C	0.0071	0.0487	0.0828
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0071	0.0487	0.0828
Loa Loa (eye worm)	kelch domain-containing protein family protein	0.0069	0.0454	0.048
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0071	0.0487	0.0515
Brugia malayi	nuclear hormone receptor	0.069	0.9454	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0267	0.3317	0.6212
Onchocerca volvulus	Bile acid receptor homolog	0.0071	0.0487	0.0251
Schistosoma mansoni	serine/threonine protein kinase	0.0106	0.0997	0.1694
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0106	0.0997	0.1868
Schistosoma mansoni	coup transcription factor	0.0071	0.0487	0.0828
Brugia malayi	hypothetical protein	0.0069	0.0454	0.048
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0054	0.0242	0.0256
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0071	0.0487	0.0828
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0071	0.0487	0.0515
Brugia malayi	jmjC domain containing protein	0.004	0.0031	0.0032
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0487	0.0515
Brugia malayi	Steroid receptor seven-up type 2	0.0071	0.0487	0.0515
Brugia malayi	Integrin beta pat-3 precursor	0.0439	0.582	0.6156
Echinococcus multilocularis	ecdysone induced protein 78C	0.0071	0.0487	0.0912
Brugia malayi	Nuclear hormone receptor-like 1	0.0071	0.0487	0.0515
Echinococcus multilocularis	integrin alpha ps	0.0066	0.0414	0.0776
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.069	0.9454	1
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.0112	0.1074	0.1136
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0106	0.0997	0.1694
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0487	0.0515
Echinococcus granulosus	lysine specific demethylase 5A	0.004	0.0031	0.0052
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0071	0.0487	0.0515
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0071	0.0487	0.0515
Trichomonas vaginalis	CAMK family protein kinase	0.0106	0.0997	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0071	0.0487	0.0828
Brugia malayi	hypothetical protein	0.0267	0.3317	0.3508
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0487	0.0515
Trichomonas vaginalis	CAMK family protein kinase	0.0106	0.0997	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0071	0.0487	0.0515
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0071	0.0487	0.0828
Echinococcus multilocularis	geminin	0.0191	0.2222	0.4161
Brugia malayi	Kelch motif family protein	0.0069	0.0454	0.048
Loa Loa (eye worm)	jmjC domain-containing protein	0.0068	0.0438	0.0463
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0071	0.0487	0.0828
Echinococcus granulosus	geminin	0.0191	0.2222	0.3776
Loa Loa (eye worm)	hypothetical protein	0.0267	0.3317	0.3508
Schistosoma mansoni	integrin alpha	0.0066	0.0414	0.0704
Brugia malayi	jmjC domain containing protein	0.0108	0.1014	0.1072
Loa Loa (eye worm)	hypothetical protein	0.0656	0.8967	0.9485
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0108	0.1014	0.1899
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0271	0.0286
Onchocerca volvulus		0.0071	0.0487	0.0251
Schistosoma mansoni	kinase	0.0054	0.0238	0.0405
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0487	0.0515
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0071	0.0487	0.0515
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0406	0.534	1
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0487	0.0515
Schistosoma mansoni	integrin beta subunit	0.0253	0.3116	0.5294
Loa Loa (eye worm)	jmjC domain-containing protein	0.004	0.0031	0.0032
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0071	0.0487	0.0828
Loa Loa (eye worm)	integrin alpha pat-2	0.0146	0.1573	0.1664
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0108	0.1014	0.1723
Brugia malayi	photoreceptor-specific nuclear receptor	0.0071	0.0487	0.0515
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0071	0.0487	0.0828
Schistosoma mansoni	thyroid hormone receptor	0.0071	0.0487	0.0828
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0487	0.0515
Schistosoma mansoni	hypothetical protein	0.0191	0.2222	0.3776
Echinococcus multilocularis	integrin beta 2	0.0322	0.4115	0.7707
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0071	0.0487	0.0828
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0071	0.0487	0.0912
Echinococcus granulosus	FTZ F1 alpha	0.0071	0.0487	0.0828
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0071	0.0487	0.0515
Schistosoma mansoni	integrin alpha-ps	0.0066	0.0414	0.0704
Trichomonas vaginalis	CAMK family protein kinase	0.0106	0.0997	1
Echinococcus multilocularis	lysine specific demethylase 5A	0.004	0.0031	0.0058
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0487	0.0515
Loa Loa (eye worm)	steroid hormone receptor	0.0071	0.0487	0.0515
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0071	0.0487	0.0515
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0106	0.0997	0.1055
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0071	0.0487	0.0912
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0454	0.048
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0071	0.0487	0.0515
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0071	0.0487	0.0515
Echinococcus granulosus	jumonji domain containing protein	0.0046	0.0117	0.0199
Trypanosoma cruzi	polo-like protein kinase, putative	0.0106	0.0997	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0444	0.5885	1
Echinococcus multilocularis	FTZ F1 alpha	0.0071	0.0487	0.0912
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0071	0.0487	0.0515
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0106	0.0997	0.0774
Giardia lamblia	Kinase, PLK	0.0106	0.0997	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0444	0.5885	1
Schistosoma mansoni	hypothetical protein	0.0191	0.2222	0.3776
Trichomonas vaginalis	CAMK family protein kinase	0.0106	0.0997	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0071	0.0487	0.0828
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0071	0.0487	0.0912

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.35 nM	Inhibition of recombinant LFA1/ICAM1-IG interaction by time-resolved fluorimetry method	ChEMBL.	18778938

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: CHEMBL488318

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 988271