TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 380.394 | Formula: C21H20N2O5
H donors: 3 H acceptors: 5 LogP: 3.58 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(NC1=C(CCCC1)C(=O)O)CCc1noc2c1ccc1c2ccc(c1)O
InChi: 1S/C21H20N2O5/c24-13-6-8-14-12(11-13)5-7-15-18(23-28-20(14)15)9-10-19(25)22-17-4-2-1-3-16(17)21(26)27/h5-8,11,24H,1-4,9-10H2,(H,22,25)(H,26,27)
InChiKey: SLYOQCRZPLOCRQ-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	cytochrome P450, family 2, subfamily C, polypeptide 9	Starlite/ChEMBL	References
Homo sapiens	hydroxycarboxylic acid receptor 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	cytochrome P450, family 2, subfamily C, polypeptide 9	490 aa	441 aa	21.8 %
Echinococcus multilocularis	G-protein coupled receptor, putative	hydroxycarboxylic acid receptor 2	363 aa	294 aa	20.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0513	0.1632	0.7941
Echinococcus granulosus	sodium:potassium transporting ATPase subunit	0.0686	0.2354	0.2354
Plasmodium falciparum	calcium-transporting ATPase	0.0134	0.0052	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0224	0.0425	0.207
Loa Loa (eye worm)	hypothetical protein	0.0353	0.0963	0.4093
Echinococcus granulosus	calcium transporting atpase	0.0134	0.0052	0.0052
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0513	0.1632	0.7941
Trypanosoma cruzi	target of rapamycin kinase 3	0.0513	0.1632	0.4514
Entamoeba histolytica	hypothetical protein	0.0428	0.1276	0.7822
Echinococcus multilocularis	plasma membrane calcium transporting ATPase	0.0134	0.0052	0.0052
Mycobacterium leprae	PROBABLE CATION-TRANSPORTER ATPASE I CTPI	0.0292	0.0708	0.5
Schistosoma mansoni	calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump)	0.0134	0.0052	0.0143
Loa Loa (eye worm)	phosphatidylinositol 3	0.0513	0.1632	0.6931
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0989	0.3614	0.3614
Plasmodium vivax	P-type ATPase4, putative	0.0134	0.0052	0.5
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0237	0.0481	0.1332
Trypanosoma brucei	calcium motive p-type ATPase, putative	0.0134	0.0052	0.0252
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0513	0.1632	0.4514
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0513	0.1632	0.4514
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0513	0.1632	0.7941
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0513	0.1632	0.7941
Schistosoma mansoni	na+/k+ atpase alpha subunit	0.0353	0.0963	0.2665
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0513	0.1632	0.7941
Schistosoma mansoni	transmemberane protein	0.0686	0.2354	0.6513
Leishmania major	hypothetical protein, conserved	0.0957	0.3483	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0513	0.1632	0.7941
Trypanosoma cruzi	calcium motive p-type ATPase, putative	0.0134	0.0052	0.0143
Entamoeba histolytica	protein kinase rad3, putative	0.0289	0.0699	0.4285
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0289	0.0699	0.3402
Mycobacterium ulcerans	metal cation transporter p-type ATPase a	0.034	0.0912	1
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0513	0.1632	0.4684
Echinococcus granulosus	Na:K ATPase alpha subunit	0.0353	0.0963	0.0963
Loa Loa (eye worm)	hypothetical protein	0.0224	0.0425	0.1807
Echinococcus granulosus	calcium transporting ATPase type 2C member	0.0134	0.0052	0.0052
Echinococcus multilocularis	nervana 2	0.0686	0.2354	0.2354
Toxoplasma gondii	FATC domain-containing protein	0.0428	0.1276	0.7822
Echinococcus multilocularis	nervana 2	0.0686	0.2354	0.2354
Loa Loa (eye worm)	hypothetical protein	0.0686	0.2354	1
Onchocerca volvulus		0.0686	0.2354	1
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0513	0.1632	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0428	0.1276	0.3437
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0686	0.2354	0.2354
Echinococcus granulosus	plasma membrane calcium transporting ATPase 2	0.0134	0.0052	0.0052
Loa Loa (eye worm)	hypothetical protein	0.0322	0.0837	0.3555
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0513	0.1632	0.7941
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0513	0.1632	0.7941
Trypanosoma cruzi	hypothetical protein, conserved	0.0859	0.3072	0.8499
Echinococcus multilocularis	serine protein kinase ATM	0.0428	0.1276	0.1276
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0686	0.2354	0.6513
Echinococcus granulosus	nervana 2	0.0686	0.2354	0.2354
Trypanosoma cruzi	calcium motive p-type ATPase, putative	0.0134	0.0052	0.0143
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0289	0.0699	0.3402
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0289	0.0699	0.1934
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0322	0.0837	0.5129
Brugia malayi	Na,K-ATPase alpha subunit	0.0353	0.0963	0.2559
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0513	0.1632	0.1632
Loa Loa (eye worm)	hypothetical protein	0.0329	0.0865	0.3673
Echinococcus granulosus	nervana 2	0.0686	0.2354	0.2354
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0686	0.2354	0.2354
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0513	0.1632	0.7941
Loa Loa (eye worm)	hypothetical protein	0.0686	0.2354	1
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0134	0.0052	0.0252
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0615	0.2055	1
Onchocerca volvulus		0.0686	0.2354	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0513	0.1632	0.7941
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0686	0.2354	0.2354
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0224	0.0425	0.0425
Echinococcus granulosus	Ca2 transporting ATPase plasma membrane	0.0134	0.0052	0.0052
Schistosoma mansoni	calcium-transporting atpase 2 (atpase 2)	0.0134	0.0052	0.0143
Echinococcus granulosus	nervana 2	0.0686	0.2354	0.2354
Echinococcus granulosus	serine protein kinase ATM	0.0428	0.1276	0.1276
Schistosoma mansoni	hypothetical protein	0.0224	0.0425	0.1177
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0513	0.1632	0.7941
Plasmodium vivax	calcium-transporting ATPase, putative	0.0134	0.0052	0.5
Echinococcus multilocularis	calcium transporting atpase	0.0134	0.0052	0.0052
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0513	0.1632	0.7941
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0513	0.1632	0.7941
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0989	0.3614	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0513	0.1632	0.7941
Leishmania major	calcium-transporting ATPase, putative	0.0134	0.0052	0.0149
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0686	0.2354	0.6513
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0513	0.1632	1
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0428	0.1276	0.6211
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0513	0.1632	0.7941
Echinococcus multilocularis	calcium transporting ATPase type 2C member	0.0134	0.0052	0.0052
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0289	0.0699	0.0699
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0513	0.1632	0.7941
Giardia lamblia	GTOR	0.0513	0.1632	1
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.2521	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0289	0.0699	0.3402
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0289	0.0699	0.0699
Schistosoma mansoni	calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump)	0.0134	0.0052	0.0143
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0289	0.0699	0.1934
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0513	0.1632	0.4684
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0289	0.0699	0.3402
Echinococcus multilocularis	nervana 2	0.0686	0.2354	0.2354
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0513	0.1632	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0513	0.1632	0.7941
Loa Loa (eye worm)	phosphatidylinositol 3	0.0615	0.2055	0.8728
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0513	0.1632	0.7941
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0513	0.1632	0.7941
Brugia malayi	Sodium/potassium-transporting ATPase alpha chain, putative	0.0304	0.076	0.1988
Schistosoma mansoni	Na+/K+ transporting ATPase subunit alpha	0.0353	0.0963	0.2665
Leishmania major	phosphatidylinositol kinase related protein, putative	0.0237	0.0481	0.1382
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0513	0.1632	0.7941
Trypanosoma brucei	calcium-translocating P-type ATPase	0.0134	0.0052	0.0252
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0322	0.0837	0.4073
Echinococcus multilocularis	sodium:potassium transporting ATPase subunit	0.0686	0.2354	0.2354
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0134	0.0052	0.0252
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0615	0.2055	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0428	0.1276	0.6211
Toxoplasma gondii	P-type ATPase4, putative	0.0134	0.0052	0.0317
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0391	0.1122	0.6877
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0289	0.0699	0.3402
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0428	0.1276	0.3531
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0329	0.0865	0.2392
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0686	0.2354	0.6513
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0513	0.1632	0.7941
Trichomonas vaginalis	conserved hypothetical protein	0.0191	0.0288	0.14
Trichomonas vaginalis	conserved hypothetical protein	0.0322	0.0837	0.4073
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0686	0.2354	0.2354
Echinococcus multilocularis	nervana 2	0.0686	0.2354	0.2354
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0513	0.1632	0.4514
Echinococcus multilocularis	Na+:K+ ATPase alpha subunit	0.0353	0.0963	0.0963
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0513	0.1632	0.7941
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0513	0.1632	0.7941
Echinococcus granulosus	nervana 2	0.0686	0.2354	0.2354
Giardia lamblia	Potassium-transporting ATPase alpha chain 1	0.0353	0.0963	0.5904
Loa Loa (eye worm)	hypothetical protein	0.0219	0.0404	0.1718
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0289	0.0699	0.1817
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0989	0.3614	0.3614
Plasmodium falciparum	non-SERCA-type Ca2+ -transporting P-ATPase	0.0134	0.0052	0.5
Schistosoma mansoni	plasma membrane calcium-transporting atpase	0.0134	0.0052	0.0143
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0513	0.1632	0.4684
Leishmania major	calcium motive p-type ATPase, putative	0.0134	0.0052	0.0149
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0513	0.1632	0.4435
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0428	0.1276	0.3531
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0686	0.2354	0.2354
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0513	0.1632	0.1632
Loa Loa (eye worm)	hypothetical protein	0.0274	0.0635	0.2697
Schistosoma mansoni	plasma membrane calcium-transporting atpase	0.0134	0.0052	0.0143
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0513	0.1632	0.7941
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0513	0.1632	0.7941
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0686	0.2354	0.2354
Toxoplasma gondii	sarco/endoplasmic reticulum Ca2+-ATPase	0.0134	0.0052	0.0317
Echinococcus multilocularis	Tetracycline resistance leader peptide, TetL	0.0134	0.0052	0.0052
Brugia malayi	FAT domain containing protein	0.0224	0.0425	0.1049
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0989	0.3614	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0513	0.1632	0.7941
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0224	0.0425	0.0425
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.0837	0.4073
Echinococcus granulosus	plasma membrane calcium transporting ATPase	0.0134	0.0052	0.0052
Loa Loa (eye worm)	hypothetical protein	0.0289	0.0699	0.297
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0513	0.1632	0.7941
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0191	0.0288	0.14
Leishmania major	P-type ATPase, putative	0.0134	0.0052	0.0149
Schistosoma mansoni	sodium / potassium ATPase beta chain	0.0686	0.2354	0.6513
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0989	0.3614	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0513	0.1632	0.4684
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0513	0.1632	0.7941
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0289	0.0699	0.3402
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0989	0.3614	1
Loa Loa (eye worm)	hypothetical protein	0.0236	0.0478	0.203
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0513	0.1632	0.7941
Echinococcus multilocularis	Ca2+ transporting ATPase plasma membrane	0.0134	0.0052	0.0052
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0513	0.1632	0.7941
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0513	0.1632	0.7941
Loa Loa (eye worm)	sodium/potassium-transporting ATPase subunit alpha	0.0304	0.076	0.3229
Entamoeba histolytica	calcium-transporting P-type ATPase, putative	0.0134	0.0052	0.0317
Toxoplasma gondii	plasma membrane-type Ca(2+)-ATPase A1 PMCAA1	0.0134	0.0052	0.0317
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0615	0.2055	0.5898
Loa Loa (eye worm)	Na,K-ATPase alpha subunit	0.0353	0.0963	0.4093
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0513	0.1632	0.7941
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0391	0.1122	0.5461

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.0065 uM	Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS binding assay	ChEMBL.	19309152
IC50 (ADMET)		Inhibition of CYP2C8 in human liver microsomes using montelukast substrate	ChEMBL.	19309152
IC50 (binding)	= 0.003 uM	Displacement of [3H]niacin from human GPR109A expressed in CHO cells	ChEMBL.	19309152
IC50 (ADMET)	= 12 uM	Inhibition of CYP2C9 in human liver microsomes using diclofenac substrate	ChEMBL.	19309152
Ratio IC50 (binding)	= 30000	Ratio of IC50 for displacement of [3H]niacin from human GPR109A in presence of 4% human serum to absence of serum	ChEMBL.	19309152

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: CHEMBL483139

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 982660