TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 499.591 | Formula: C27H28F3N3OS
H donors: 1 H acceptors: 2 LogP: 6.53 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)N[C@@H]1CCN(C1)c1nccc(c1)c1ccc(c(c1)C(F)(F)F)Sc1ccccc1C(C)C
InChi: 1S/C27H28F3N3OS/c1-17(2)22-6-4-5-7-24(22)35-25-9-8-19(14-23(25)27(28,29)30)20-10-12-31-26(15-20)33-13-11-21(16-33)32-18(3)34/h4-10,12,14-15,17,21H,11,13,16H2,1-3H3,(H,32,34)/t21-/m1/s1
InChiKey: ZIHNRIDMLOHFPP-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, 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
Echinococcus multilocularis	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
Schistosoma mansoni	integrin beta subunit	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
Schistosoma japonicum	ko:K06464 integrin beta 2, 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
Loa Loa (eye worm)	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)	integrin beta-2	0.0439	0.1072	0.1072
Schistosoma mansoni	cercarial elastase (S01 family)	0.0252	0.0038	0.0038
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.1024	0.4291	1
Brugia malayi	Trypsin family protein	0.0252	0.0038	0.0038
Trichomonas vaginalis	conserved hypothetical protein	0.0346	0.0558	0.5
Schistosoma mansoni	integrin beta subunit	0.0253	0.0044	0.0044
Schistosoma mansoni	cercarial elastase (S01 family)	0.0252	0.0038	0.0038
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0252	0.0038	0.0145
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0252	0.0038	0.0038
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.1024	0.4291	1
Onchocerca volvulus		0.0252	0.0038	0.0038
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0252	0.0038	0.0038
Schistosoma mansoni	cercarial elastase (S01 family)	0.0252	0.0038	0.0038
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0727	0.2658	1
Echinococcus granulosus	dihydrofolate reductase	0.0297	0.0286	0.1075
Mycobacterium ulcerans	thymidylate synthase	0.0727	0.2658	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.206	1	1
Echinococcus multilocularis	Mastin	0.0252	0.0038	0.0145
Brugia malayi	Trypsin family protein	0.0252	0.0038	0.0038
Brugia malayi	Trypsin-like protease protein 5	0.0252	0.0038	0.0038
Brugia malayi	hypothetical protein	0.0252	0.0038	0.0038
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.1024	0.4291	1
Echinococcus multilocularis	integrin beta 2	0.0322	0.0424	0.1595
Brugia malayi	Trypsin family protein	0.0252	0.0038	0.0038
Schistosoma mansoni	hypothetical protein	0.0252	0.0038	0.0038
Brugia malayi	Integrin beta pat-3 precursor	0.0439	0.1072	0.1072
Schistosoma mansoni	cercarial elastase (S01 family)	0.0252	0.0038	0.0038
Schistosoma mansoni	cercarial elastase (S01 family)	0.0252	0.0038	0.0038
Echinococcus granulosus	tissue type plasminogen activator	0.0577	0.1833	0.6896
Onchocerca volvulus		0.0252	0.0038	0.0038
Loa Loa (eye worm)	trypsin family protein	0.0252	0.0038	0.0038
Brugia malayi	hypothetical protein	0.0346	0.0558	0.0558
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0252	0.0038	0.0038
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0727	0.2658	0.2658
Loa Loa (eye worm)	hypothetical protein	0.0577	0.1833	0.1833
Loa Loa (eye worm)	dihydrofolate reductase	0.0297	0.0286	0.0286
Echinococcus granulosus	glycoprotein Antigen 5	0.0252	0.0038	0.0145
Echinococcus multilocularis	enteropeptidase	0.0252	0.0038	0.0145
Onchocerca volvulus		0.206	1	1
Schistosoma mansoni	hypothetical protein	0.0252	0.0038	0.0038
Schistosoma mansoni	cercarial elastase (S01 family)	0.0252	0.0038	0.0038
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0252	0.0038	0.0038
Brugia malayi	Protein kinase domain containing protein	0.0577	0.1833	0.1833
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0252	0.0038	0.0145
Onchocerca volvulus		0.0252	0.0038	0.0038
Echinococcus granulosus	thymidylate synthase	0.0727	0.2658	1
Loa Loa (eye worm)	TK/ROR protein kinase	0.0577	0.1833	0.1833
Brugia malayi	Dihydrofolate reductase	0.0297	0.0286	0.0286
Onchocerca volvulus		0.0252	0.0038	0.0038
Loa Loa (eye worm)	hypothetical protein	0.0252	0.0038	0.0038
Schistosoma mansoni	cercarial elastase (S01 family)	0.0252	0.0038	0.0038
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.1024	0.4291	1
Echinococcus multilocularis	thymidylate synthase	0.0727	0.2658	1
Echinococcus multilocularis	dihydrofolate reductase	0.0297	0.0286	0.1075
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0252	0.0038	0.0038
Echinococcus granulosus	integrin beta 2	0.0322	0.0424	0.1595
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0252	0.0038	0.0145
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0252	0.0038	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0252	0.0038	0.0038
Chlamydia trachomatis	dihydrofolate reductase	0.0297	0.0286	0.5
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0297	0.0286	0.0944
Schistosoma mansoni	cercarial elastase (S01 family)	0.0252	0.0038	0.0038
Onchocerca volvulus		0.0727	0.2658	0.2658
Onchocerca volvulus		0.1808	0.8614	0.8614
Loa Loa (eye worm)	hypothetical protein	0.206	1	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0252	0.0038	0.0038
Loa Loa (eye worm)	hypothetical protein	0.0252	0.0038	0.0038
Echinococcus granulosus	transmembrane protease serine 3	0.0252	0.0038	0.0145
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.206	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0577	0.1833	0.3415
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0252	0.0038	0.0038
Brugia malayi	Kringle domain containing protein	0.0577	0.1833	0.1833
Schistosoma mansoni	cercarial elastase (S01 family)	0.0252	0.0038	0.0038
Loa Loa (eye worm)	hypothetical protein	0.206	1	1
Loa Loa (eye worm)	hypothetical protein	0.0252	0.0038	0.0038
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.1024	0.4291	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0252	0.0038	0.0038
Schistosoma mansoni	dihydrofolate reductase	0.0297	0.0286	0.0286
Echinococcus multilocularis	transmembrane protease serine 3	0.0252	0.0038	0.0145
Echinococcus multilocularis	tissue type plasminogen activator	0.0577	0.1833	0.6896
Echinococcus granulosus	Mastin	0.0252	0.0038	0.0145
Onchocerca volvulus		0.0577	0.1833	0.1833
Loa Loa (eye worm)	thymidylate synthase	0.0727	0.2658	0.2658
Loa Loa (eye worm)	hypothetical protein	0.0252	0.0038	0.0038
Echinococcus multilocularis	glycoprotein Antigen 5	0.0252	0.0038	0.0145
Brugia malayi	thymidylate synthase	0.0727	0.2658	0.2658
Echinococcus granulosus	enteropeptidase	0.0252	0.0038	0.0145
Schistosoma mansoni	cercarial elastase (S01 family)	0.0252	0.0038	0.0038
Onchocerca volvulus		0.0252	0.0038	0.0038
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.1024	0.4291	0.5
Brugia malayi	dihydrofolate reductase family protein	0.0297	0.0286	0.0286
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0727	0.2658	1
Toxoplasma gondii	kringle domain-containing protein	0.0577	0.1833	0.4271
Schistosoma mansoni	hypothetical protein	0.0577	0.1833	0.1833
Mycobacterium tuberculosis	Hypothetical protein	0.0346	0.0558	0.1148

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 62 nM	Inhibitory concentration against integrin LFA-1/ICAM-1 binding complex	ChEMBL.	15582439
IC50 (binding)	= 62 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 318860