TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 498.378 | Formula: C22H16F6N4O3
H donors: 1 H acceptors: 5 LogP: 5.03 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CCCCn1nc2c(c1)cc(cc2)c1noc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChi: 1S/C22H16F6N4O3/c23-21(24,25)15-8-13(9-16(10-15)22(26,27)28)20-29-19(31-35-20)12-4-5-17-14(7-12)11-32(30-17)6-2-1-3-18(33)34/h4-5,7-11H,1-3,6H2,(H,33,34)
InChiKey: CLACDVZURHZDSQ-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	sphingosine-1-phosphate receptor 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Schistosoma mansoni	sex comb on midleg homolog	0.0047	0.0503	0.0748
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0054	0.066	0.1442
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0053	0.0642	1
Entamoeba histolytica	P-glycoprotein-2	0.0032	0.0132	0.5
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0053	0.0642	0.1393
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0047	0.0503	0.0748
Loa Loa (eye worm)	glutaminase	0.027	0.5876	0.5824
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0032	0.0132	0.0022
Giardia lamblia	Nitric oxide synthase, inducible	0.0047	0.0497	0.5
Echinococcus granulosus	histone acetyltransferase MYST2	0.0054	0.066	0.1442
Schistosoma mansoni	glutaminase	0.027	0.5876	0.8739
Echinococcus multilocularis	multidrug resistance protein 1	0.0032	0.0132	0.0022
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0054	0.066	0.1442
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0185	0.3843	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0132	0.0008
Echinococcus granulosus	geminin	0.0167	0.3402	0.8814
Mycobacterium ulcerans	glutaminase	0.027	0.5876	1
Loa Loa (eye worm)	multidrug resistance protein 3	0.0032	0.0132	0.0008
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0027	0.001	0.0014
Echinococcus granulosus	SAM and MBT domain containing protein	0.0047	0.0503	0.102
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0047	0.0503	0.102
Echinococcus granulosus	polycomb protein SCMH1	0.0047	0.0503	0.102
Echinococcus multilocularis	geminin	0.0167	0.3402	0.8814
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0503	0.0384
Schistosoma mansoni	hypothetical protein	0.0286	0.6271	0.9327
Entamoeba histolytica	P-glycoprotein 5, putative	0.0032	0.0132	0.5
Echinococcus granulosus	methionine synthase reductase	0.0033	0.0155	0.0082
Entamoeba histolytica	P-glyco protein 6, putative	0.0032	0.0132	0.5
Brugia malayi	FAD binding domain containing protein	0.0033	0.0155	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0132	0.0008
Leishmania major	p450 reductase, putative	0.0053	0.0642	1
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0054	0.066	0.0535
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0032	0.0132	0.0022
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0032	0.0132	0.0022
Brugia malayi	mbt repeat family protein	0.0047	0.0503	0.0376
Loa Loa (eye worm)	MBCTL1	0.0054	0.066	0.0543
Onchocerca volvulus		0.044	1	1
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0032	0.0132	1
Echinococcus granulosus	multidrug resistance protein 1	0.0032	0.0132	0.0022
Loa Loa (eye worm)	mbt repeat family protein	0.0047	0.0503	0.0384
Entamoeba histolytica	P-glycoprotein-2	0.0032	0.0132	0.5
Entamoeba histolytica	P-glycoprotein-1	0.0032	0.0132	0.5
Loa Loa (eye worm)	hypothetical protein	0.044	1	1
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0033	0.0155	0.0031
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0032	0.0132	0.5
Echinococcus granulosus	multidrug resistance protein 1	0.0032	0.0132	0.0022
Schistosoma mansoni	sex comb on midleg homolog	0.0047	0.0503	0.0748
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0053	0.0642	1
Schistosoma mansoni	multidrug resistance protein	0.0032	0.0132	0.0197
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0047	0.0497	0.0635
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0053	0.0642	0.1393
Onchocerca volvulus		0.0047	0.0503	0.0376
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0033	0.0155	0.023
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0054	0.066	0.0982
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0032	0.0132	0.0022
Leishmania major	cytochrome P450 reductase, putative	0.0047	0.0497	0.7158
Trichomonas vaginalis	glutaminase, putative	0.027	0.5876	1
Schistosoma mansoni	multidrug resistance protein	0.0032	0.0132	0.0197
Schistosoma mansoni	hypothetical protein	0.0305	0.6723	1
Echinococcus multilocularis	polycomb protein SCMH1	0.0047	0.0503	0.102
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0032	0.0132	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0642	0.0525
Schistosoma mansoni	hypothetical protein	0.0167	0.3402	0.506
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0032	0.0132	0.0022
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0053	0.0642	0.5
Brugia malayi	FAD binding domain containing protein	0.0053	0.0642	0.0517
Brugia malayi	mbt repeat family protein	0.0047	0.0503	0.0376
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0185	0.3843	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.066	0.0543
Trypanosoma cruzi	p450 reductase, putative	0.0053	0.0642	0.5
Entamoeba histolytica	P-glycoprotein-2, putative	0.0032	0.0132	0.5
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0032	0.0132	0.0008
Echinococcus granulosus	multidrug resistance protein 1	0.0032	0.0132	0.0022
Schistosoma mansoni	multidrug resistance protein	0.0032	0.0132	0.0197
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0032	0.0132	0.0022
Loa Loa (eye worm)	glutaminase 2	0.027	0.5876	0.5824
Plasmodium vivax	flavodoxin domain containing protein	0.0047	0.0497	0.7158
Schistosoma mansoni	cytochrome P450 reductase	0.0053	0.0642	0.0955
Echinococcus multilocularis	methionine synthase reductase	0.0033	0.0155	0.0082
Brugia malayi	flavodoxin family protein	0.0053	0.0642	0.0517
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0032	0.0132	0.0022
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0032	0.0132	1
Entamoeba histolytica	P-glycoprotein-5	0.0032	0.0132	0.5
Plasmodium falciparum	nitric oxide synthase, putative	0.0053	0.0642	1
Schistosoma mansoni	smdr2	0.0032	0.0132	0.0197
Brugia malayi	glutaminase DH11.1	0.027	0.5876	0.582
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0053	0.0642	0.0525
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0054	0.066	0.1442
Echinococcus multilocularis	multidrug resistance protein 1	0.0032	0.0132	0.0022
Schistosoma mansoni	hypothetical protein	0.0167	0.3402	0.506
Trypanosoma brucei	RNA helicase, putative	0.0305	0.6723	1
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0053	0.0642	0.1393
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0053	0.0642	0.1393
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0053	0.0642	0.5
Giardia lamblia	Hypothetical protein	0.0047	0.0497	0.5
Trichomonas vaginalis	sulfite reductase, putative	0.0053	0.0642	0.0888
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0047	0.0503	0.0376
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0053	0.0642	0.5
Chlamydia trachomatis	sulfite reductase	0.0033	0.0155	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0032	0.0132	0.0022

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 4.2 nM	Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production after 1 hr by HTRF assay	ChEMBL.	21852130

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: CHEMBL1916405

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 1578681