TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 375.417 | Formula: C23H21NO4
H donors: 2 H acceptors: 2 LogP: 2.84 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@]4(O)Cc2c1oc1c2cccc1)C
InChi: 1S/C23H21NO4/c1-24-9-8-22-18-12-6-7-15(25)20(18)28-21(22)19-14(11-23(22,26)17(24)10-12)13-4-2-3-5-16(13)27-19/h2-7,17,21,25-26H,8-11H2,1H3/t17-,21+,22+,23-/m1/s1
InChiKey: RKESUOQMTLHURV-LMDOGRNLSA-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

No curated genes were found associated with this compound

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
Entamoeba histolytica	long-chain-fatty-acid--CoA ligase, putative	0.0041	0.0396	0.6165
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0058	0.0608	0.0638
Loa Loa (eye worm)	oxidoreductase	0.0041	0.0396	0.0398
Plasmodium falciparum	acetyl-CoA synthetase, putative	0.0041	0.0396	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0035	0.0314	0.0314
Brugia malayi	AMP-binding enzyme family protein	0.006	0.0642	0.0646
Onchocerca volvulus		0.0041	0.0396	0.6165
Leishmania major	acetyl-CoA synthetase, putative	0.0041	0.0396	0.004
Plasmodium vivax	acetyl-CoA synthetase, putative	0.0041	0.0396	1
Brugia malayi	Latrophilin receptor protein 2	0.0035	0.0314	0.0316
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.006	0.0642	0.0646
Mycobacterium ulcerans	bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ACP synthetase	0.0041	0.0396	0.0398
Brugia malayi	AMP-binding enzyme family protein	0.0041	0.0396	0.0398
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0041	0.0396	0.0318
Brugia malayi	MAP kinase sur-1	0.0058	0.0608	0.0612
Plasmodium vivax	acyl-CoA synthetase, putative	0.003	0.0241	0.609
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.006	0.0642	0.0646
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0111	0.1306	0.1314
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0058	0.0608	0.0275
Entamoeba histolytica	acyl-CoA synthetase, putative	0.006	0.0642	1
Echinococcus granulosus	GPCR family 2	0.0035	0.0314	0.0314
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.006	0.0642	0.0583
Schistosoma mansoni	inositol monophosphatase	0.0039	0.036	0.036
Trichomonas vaginalis	glutaminase, putative	0.0323	0.4075	1
Trichomonas vaginalis	CMGC family protein kinase	0.0058	0.0608	0.1492
Mycobacterium ulcerans	acyl-CoA synthetase	0.006	0.0642	0.0646
Trypanosoma brucei	protein kinase, putative	0.0058	0.0608	1
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0039	0.036	0.5602
Brugia malayi	MH2 domain containing protein	0.0116	0.1364	0.1373
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.1364	0.1373
Brugia malayi	AMP-binding enzyme family protein	0.006	0.0642	0.0646
Echinococcus granulosus	mitogen activated protein kinase	0.0058	0.0608	0.0608
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0035	0.0314	0.0314
Echinococcus multilocularis	microtubule associated protein 2	0.0777	1	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0035	0.0314	0.0314
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0035	0.0314	0.0316
Brugia malayi	Inositol-1	0.0039	0.036	0.0362
Brugia malayi	AMP-binding enzyme family protein	0.0041	0.0396	0.0398
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0041	0.0396	0.0318
Trypanosoma cruzi	fatty acid transporter protein-like, putative	0.0742	0.9536	1
Echinococcus granulosus	mitogen activated protein kinase 3	0.0058	0.0608	0.0608
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0058	0.0608	1
Giardia lamblia	Kinase, CMGC MAPK	0.0058	0.0608	1
Trypanosoma brucei	acetyl-CoA synthetase, putative	0.0041	0.0396	0.651
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0058	0.0608	0.0612
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0041	0.0396	0.0398
Mycobacterium ulcerans	acyl-CoA synthetase	0.006	0.0642	0.0646
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0035	0.0314	0.0314
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0035	0.0307	0.0326
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.003	0.0241	0.0243
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0111	0.1306	0.1314
Schistosoma mansoni	hypothetical protein	0.0035	0.0314	0.0314
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0041	0.0396	0.651
Leishmania major	acetyl-CoA synthetase, putative	0.0041	0.0396	0.004
Loa Loa (eye worm)	hypothetical protein	0.003	0.0241	0.0243
Entamoeba histolytica	acyl-CoA synthetase, putative	0.006	0.0642	1
Trichomonas vaginalis	antibiotic synthetase, putative	0.0041	0.0396	0.0972
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0041	0.0396	0.0318
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0317	0.0317
Mycobacterium ulcerans	peptide synthetase Nrp (peptide synthase)	0.0041	0.0396	0.0398
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.1364	0.1373
Entamoeba histolytica	hypothetical protein	0.0035	0.0317	0.4931
Mycobacterium ulcerans	glutaminase	0.0323	0.4075	0.41
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0041	0.0396	0.0318
Brugia malayi	latrophilin 2 splice variant baaae	0.0076	0.0847	0.0852
Echinococcus granulosus	long chain fatty acid transport protein 4	0.0742	0.9536	0.9536
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.003	0.0241	0.0151
Onchocerca volvulus		0.0041	0.0396	0.6165
Schistosoma mansoni	serine/threonine protein kinase	0.0058	0.0608	0.0608
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0772	0.9937	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.006	0.0642	0.0646
Entamoeba histolytica	acyl-coA synthetase, putative	0.006	0.0642	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0041	0.0396	0.0398
Brugia malayi	AMP-binding enzyme family protein	0.0772	0.9937	1
Leishmania major	4-coumarate:coa ligase-like protein	0.006	0.0642	0.0313
Mycobacterium ulcerans	acyl-CoA synthetase	0.0041	0.0396	0.0398
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0111	0.1306	0.1314
Loa Loa (eye worm)	hypothetical protein	0.006	0.0642	0.0646
Trichomonas vaginalis	CMGC family protein kinase	0.0058	0.0608	0.1492
Echinococcus multilocularis	GPCR, family 2	0.0035	0.0314	0.0314
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0314	0.0316
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.006	0.0642	0.0683
Mycobacterium ulcerans	acyl-CoA synthetase	0.0041	0.0396	0.0398
Loa Loa (eye worm)	inositol-1	0.0039	0.036	0.0362
Mycobacterium leprae	Probable fatty-acid-CoA synthetase FadD22 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase)	0.0041	0.0396	0.0421
Trypanosoma cruzi	fatty acid transporter protein-like, putative	0.0742	0.9536	1
Schistosoma mansoni	microtubule-associated protein tau	0.0777	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.0058	0.0608	0.1492
Entamoeba histolytica	hypothetical protein	0.0035	0.0317	0.4931
Mycobacterium ulcerans	long-chain-acyl-CoA synthetase	0.0772	0.9937	1
Entamoeba histolytica	hypothetical protein	0.0035	0.0317	0.4931
Loa Loa (eye worm)	glutaminase	0.0323	0.4075	0.41
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0041	0.0396	0.0318
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0041	0.0396	0.651
Mycobacterium ulcerans	non-ribosomal peptide synthetase MbtE	0.0041	0.0396	0.0398
Schistosoma mansoni	FFA transport protein	0.0742	0.9536	0.9536
Brugia malayi	glutaminase DH11.1	0.0323	0.4075	0.41
Mycobacterium ulcerans	acyl-CoA synthetase	0.0041	0.0396	0.0398
Loa Loa (eye worm)	hypothetical protein	0.0111	0.1306	0.1314
Mycobacterium ulcerans	acyl-CoA synthetase	0.0041	0.0396	0.0398
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0041	0.0396	0.0318
Loa Loa (eye worm)	hypothetical protein	0.006	0.0642	0.0646
Schistosoma mansoni	acetyl-CoA synthetase	0.0041	0.0396	0.0396
Trichomonas vaginalis	CMGC family protein kinase	0.0058	0.0608	0.1492
Brugia malayi	hypothetical protein	0.0035	0.0317	0.0319
Mycobacterium ulcerans	acyl-CoA synthetase	0.0041	0.0396	0.0398
Mycobacterium ulcerans	acyl-CoA synthetase	0.0041	0.0396	0.0398
Leishmania major	fatty acid transporter protein-like protein	0.0731	0.9396	1
Echinococcus multilocularis	acetyl coenzyme A synthetase, cytoplasmic	0.0041	0.0396	0.0396
Loa Loa (eye worm)	hypothetical protein	0.003	0.0241	0.0243
Brugia malayi	AMP-binding enzyme family protein	0.0041	0.0396	0.0398
Echinococcus multilocularis	inositol monophosphatase 1	0.0039	0.036	0.036
Plasmodium falciparum	acyl-CoA synthetase	0.003	0.0241	0.609
Schistosoma mansoni	hypothetical protein	0.0035	0.0317	0.0317
Loa Loa (eye worm)	hypothetical protein	0.003	0.0241	0.0243
Schistosoma mansoni	inositol monophosphatase	0.0039	0.036	0.036
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0058	0.0608	0.0608
Echinococcus multilocularis	mitogen activated protein kinase	0.0058	0.0608	0.0608
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD6 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0731	0.9396	1
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0041	0.0396	0.0318
Leishmania major	long-chain-fatty-acid-CoA ligase, putative	0.0041	0.0396	0.004
Trichomonas vaginalis	inositol monophosphatase, putative	0.0039	0.036	0.0883
Mycobacterium leprae	POSSIBLE O-SUCCINYLBENZOIC ACID--CoA LIGASE MENE (OSB-CoA SYNTHETASE) (O-SUCCINYLBENZOATE-CoA SYNTHASE)	0.0041	0.0396	0.0421
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0396	0.0398
Loa Loa (eye worm)	hypothetical protein	0.003	0.0241	0.0243
Onchocerca volvulus		0.0041	0.0396	0.6165
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.006	0.0642	0.0683
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0317	0.0317
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0847	0.0852
Mycobacterium ulcerans	acetyl-CoA synthetase	0.0041	0.0396	0.0398
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0039	0.036	0.0883
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0039	0.036	0.0883
Echinococcus granulosus	acetyl coenzyme A synthetase cytoplasmic	0.0041	0.0396	0.0396
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0041	0.0396	0.0415
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.036	0.0377
Leishmania major	4-coumarate:coa ligase-like protein	0.006	0.0642	0.0313
Brugia malayi	acetyl-Coenzyme A synthetase 2	0.0041	0.0396	0.0398
Onchocerca volvulus		0.0041	0.0396	0.6165
Schistosoma mansoni	hypothetical protein	0.0035	0.0314	0.0314
Mycobacterium ulcerans	phenyloxazoline synthase MbtB	0.0041	0.0396	0.0398
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.006	0.0642	0.0646
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.003	0.0241	1
Mycobacterium leprae	possible long-chain acyl-CoA synthase	0.0731	0.9396	1
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0041	0.0396	0.0318
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0317	0.0317
Leishmania major	4-coumarate:coa ligase-like protein	0.006	0.0642	0.0313
Mycobacterium tuberculosis	PROBABLE FATTY-ACID-CoA LIGASE FADD18 (FRAGMENT) (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0031	0.0255	0.0167
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0039	0.036	1
Loa Loa (eye worm)	glutaminase 2	0.0323	0.4075	0.41
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0396	0.0398
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0041	0.0396	0.0318
Echinococcus multilocularis	long chain fatty acid transport protein 4	0.0742	0.9536	0.9536
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0058	0.0608	0.0638
Onchocerca volvulus		0.006	0.0642	1
Mycobacterium ulcerans	hypothetical protein	0.006	0.0642	0.0646
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.006	0.0642	0.0583
Echinococcus granulosus	inositol monophosphatase 1	0.0039	0.036	0.036
Mycobacterium ulcerans	non-ribosomal peptide synthetase MbtF	0.0041	0.0396	0.0398
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0041	0.0396	0.0318
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0041	0.0396	0.0415
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.036	0.0377
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0058	0.0608	0.0638
Treponema pallidum	DNA ligase (lig)	0.0011	0	0.5
Brugia malayi	AMP-binding enzyme family protein	0.006	0.0642	0.0646
Mycobacterium leprae	POSSIBLE FATTY-ACID-CoA LIGASE FADD10 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0041	0.0396	0.0421
Trichomonas vaginalis	antibiotic synthetase, putative	0.0041	0.0396	0.0972
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0041	0.0396	0.0398
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0035	0.0307	0.0222
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0039	0.036	0.5915
Entamoeba histolytica	hypothetical protein	0.0035	0.0317	0.4931
Schistosoma mansoni	hypothetical protein	0.0035	0.0314	0.0314
Loa Loa (eye worm)	hypothetical protein	0.006	0.0642	0.0646
Mycobacterium ulcerans	O-succinylbenzoic acid--CoA ligase	0.0041	0.0396	0.0398
Mycobacterium ulcerans	acyl-CoA synthetase	0.0041	0.0396	0.0398
Loa Loa (eye worm)	hypothetical protein	0.003	0.0241	0.0243
Toxoplasma gondii	propionate-CoA ligase	0.0041	0.0396	0.651
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.036	0.5915
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0058	0.0608	0.0275
Trypanosoma brucei	long-chain-fatty-acid-CoA ligase, putative	0.0041	0.0396	0.651
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0041	0.0396	0.0318
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0035	0.0314	0.0316
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0058	0.0608	0.0638
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0039	0.036	0.0362
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0058	0.0608	1
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0041	0.0396	0.0415
Schistosoma mansoni	hypothetical protein	0.0035	0.0314	0.0314
Schistosoma mansoni	hypothetical protein	0.0076	0.0847	0.0847
Mycobacterium ulcerans	acyl-CoA synthetase	0.006	0.0642	0.0646
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0041	0.0396	0.0398
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0041	0.0396	0.0415
Schistosoma mansoni	glutaminase	0.0323	0.4075	0.4075

Activities

Activity type	Activity value	Assay description	Source	Reference
Max response (functional)	= 41 %	The compound was tested for opioid agonist activity against mouse vas deferens (MVD)	ChEMBL.	1333013

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: CHEMBL607394

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1102856