TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 445.954 | Formula: C25H29ClFNO3
H donors: 1 H acceptors: 2 LogP: 2.52 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C1CN(C1)CC1=C(C)c2c(CC1)cc(cc2)OCCCc1ccc(cc1)F.Cl
InChi: 1S/C25H28FNO3.ClH/c1-17-20(14-27-15-21(16-27)25(28)29)7-6-19-13-23(10-11-24(17)19)30-12-2-3-18-4-8-22(26)9-5-18;/h4-5,8-11,13,21H,2-3,6-7,12,14-16H2,1H3,(H,28,29);1H
InChiKey: ULBKPJHJSKIGKA-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	sphingosine-1-phosphate receptor 3	Starlite/ChEMBL	References
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
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0508	0.3486
Treponema pallidum	NADH oxidase	0.0019	0	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0083	0.0508	0.3486
Onchocerca volvulus		0.0083	0.0508	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0034	0.012	0.012
Brugia malayi	beta-lactamase family protein	0.0083	0.0508	0.4117
Mycobacterium tuberculosis	Probable reductase	0.0122	0.0818	0.2026
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0262	0.0262
Brugia malayi	glutathione reductase	0.0054	0.0276	0.2237
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0508	0.3486
Trypanosoma brucei	trypanothione reductase	0.0054	0.0276	0.5435
Trichomonas vaginalis	penicillin-binding protein, putative	0.0083	0.0508	1
Brugia malayi	Kinesin motor domain containing protein	0.0167	0.1172	0.9491
Echinococcus multilocularis	geminin	0.0192	0.1368	0.1368
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0136	0.0925	0.2292
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0054	0.0276	0.0684
Plasmodium vivax	kinesin-5	0.0167	0.1172	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0083	0.0508	0.1259
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0052	0.0262	0.1281
Toxoplasma gondii	thioredoxin reductase	0.0054	0.0276	0.2357
Echinococcus multilocularis	muscleblind protein	0.0175	0.1234	0.1234
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0122	0.0818	0.2026
Loa Loa (eye worm)	beta-lactamase	0.0083	0.0508	0.3486
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0083	0.0508	0.0508
Plasmodium falciparum	kinesin-5	0.0167	0.1172	1
Plasmodium vivax	thioredoxin reductase, putative	0.0054	0.0276	0.2357
Toxoplasma gondii	ABC1 family protein	0.0083	0.0508	0.4338
Trichomonas vaginalis	D-aminoacylase, putative	0.0083	0.0508	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0107	0.0694	0.5156
Loa Loa (eye worm)	thioredoxin reductase	0.0054	0.0276	0.1405
Mycobacterium tuberculosis	Probable oxidoreductase	0.0136	0.0925	0.2292
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0918	0.7102	0.7102
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0262	0.0262
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0083	0.0508	0.0585
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0508	0.3486
Trypanosoma cruzi	hypothetical protein, conserved	0.0083	0.0508	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0083	0.0508	0.1259
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0428	0.277
Mycobacterium tuberculosis	Probable dehydrogenase	0.0122	0.0818	0.2026
Trypanosoma brucei	hypothetical protein, conserved	0.0083	0.0508	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0107	0.0694	0.5626
Plasmodium falciparum	thioredoxin reductase	0.0054	0.0276	0.2357
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0508	0.3486
Schistosoma mansoni	hypothetical protein	0.0192	0.1368	0.1576
Loa Loa (eye worm)	hypothetical protein	0.0107	0.0694	0.5156
Plasmodium vivax	glutathione reductase, putative	0.0054	0.0276	0.2357
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0054	0.0276	0.0276
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0262	0.0262
Entamoeba histolytica	kinesin, putative	0.0167	0.1172	0.5
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0122	0.0818	0.2026
Schistosoma mansoni	hypothetical protein	0.0034	0.012	0.0138
Giardia lamblia	Kinesin-5	0.0167	0.1172	1
Echinococcus granulosus	muscleblind protein	0.0175	0.1234	0.1234
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0052	0.0262	0.2126
Trichomonas vaginalis	D-aminoacylase, putative	0.0083	0.0508	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0034	0.012	0.012
Brugia malayi	beta-lactamase	0.0083	0.0508	0.4117
Schistosoma mansoni	hypothetical protein	0.0034	0.012	0.0138
Schistosoma mansoni	hypothetical protein	0.1119	0.8682	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0083	0.0508	0.0585
Schistosoma mansoni	hypothetical protein	0.0192	0.1368	0.1576
Mycobacterium tuberculosis	Probable esterase LipL	0.0083	0.0508	0.1259
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.053	0.4036	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0107	0.0694	0.5626
Mycobacterium tuberculosis	Conserved protein	0.0083	0.0508	0.1259
Mycobacterium ulcerans	hypothetical protein	0.0083	0.0508	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0262	0.0262
Echinococcus multilocularis	muscleblind protein 1	0.0175	0.1234	0.1234
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0034	0.012	0.012
Brugia malayi	Thioredoxin reductase	0.0054	0.0276	0.2237
Loa Loa (eye worm)	glutathione reductase	0.0054	0.0276	0.1405
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0136	0.0925	1
Brugia malayi	Muscleblind-like protein	0.0175	0.1234	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0054	0.0276	0.5435
Leishmania major	trypanothione reductase	0.0054	0.0276	0.5435
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0019	0	0.5
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0083	0.0508	0.1259
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0122	0.0818	0.2026
Brugia malayi	beta-lactamase family protein	0.0083	0.0508	0.4117
Schistosoma mansoni	hypothetical protein	0.0034	0.012	0.0138
Schistosoma mansoni	hypothetical protein	0.0034	0.012	0.0138
Echinococcus granulosus	thioredoxin glutathione reductase	0.0054	0.0276	0.0276
Mycobacterium tuberculosis	Conserved protein	0.0083	0.0508	0.1259
Mycobacterium ulcerans	beta-lactamase	0.0083	0.0508	1
Plasmodium vivax	hypothetical protein, conserved	0.0083	0.0508	0.4338
Mycobacterium ulcerans	lipase LipD	0.0083	0.0508	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0034	0.012	0.012
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0122	0.0818	0.742
Trichomonas vaginalis	esterase, putative	0.0083	0.0508	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0034	0.012	0.0969
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0262	0.0302
Brugia malayi	latrophilin 2 splice variant baaae	0.0073	0.0428	0.347
Onchocerca volvulus		0.0083	0.0508	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0083	0.0508	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0083	0.0508	1
Toxoplasma gondii	kinesin motor domain-containing protein	0.0167	0.1172	1
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0167	0.1172	0.9436
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0122	0.0818	0.2026
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0083	0.0508	0.4117
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0508	0.3486
Trypanosoma cruzi	hypothetical protein, conserved	0.0083	0.0508	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0262	0.0302
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0508	0.3486
Echinococcus multilocularis	kinesin family 1	0.1286	1	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0019	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0262	0.0302
Loa Loa (eye worm)	hypothetical protein	0.0175	0.1234	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0083	0.0508	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0136	0.0925	0.2292
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0083	0.0508	0.1259
Schistosoma mansoni	kinesin eg-5	0.0167	0.1172	0.135
Echinococcus multilocularis	GPCR, family 2	0.0034	0.012	0.012
Echinococcus granulosus	beta LACTamase domain containing family member	0.0083	0.0508	0.0508
Brugia malayi	Latrophilin receptor protein 2	0.0034	0.012	0.0969
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0083	0.0508	0.1259
Leishmania major	hypothetical protein, conserved	0.0083	0.0508	1
Onchocerca volvulus		0.0083	0.0508	0.5
Plasmodium falciparum	glutathione reductase	0.0054	0.0276	0.2357
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0083	0.0508	1
Mycobacterium tuberculosis	Probable hydrolase	0.0083	0.0508	0.1259
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0019	0	0.5
Mycobacterium tuberculosis	Conserved protein	0.0083	0.0508	0.1259
Loa Loa (eye worm)	hypothetical protein	0.0175	0.1234	1
Echinococcus granulosus	GPCR family 2	0.0034	0.012	0.012
Echinococcus granulosus	geminin	0.0192	0.1368	0.1368
Schistosoma mansoni	hypothetical protein	0.0073	0.0428	0.0493

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.84 nM	Agonist activity at human S1P1 receptor expressed in CHO cells assessed as induction of intracellular calcium level	ChEMBL.	22153936
EC50 (functional)	= 3200 nM	Agonist activity at human S1P3 receptor expressed in CHO cells assessed as induction of intracellular calcium level	ChEMBL.	22153936
ED50 (functional)	= 0.055 mg kg-1	Immunomodulatory activity in po dosed mouse assessed as reduction in peripheral lymphocyte count measured after 4 hrs	ChEMBL.	22153936
ED50 (functional)	= 0.25 mg kg-1	Immunomodulatory activity in po dosed mouse assessed as reduction in peripheral lymphocyte count measured after 24 hrs	ChEMBL.	22153936

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: CHEMBL1935576

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 1596398