TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 551.632 | Formula: C33H33N3O5
H donors: 0 H acceptors: 4 LogP: 4.3 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(cc1)[C@@H]1[C@@H]2C(=O)N(C(=O)[C@@H]2[C@]2(N1C(=O)N(C2=O)c1ccc(cc1)C)Cc1ccccc1)C(C)(C)C
InChi: 1S/C33H33N3O5/c1-20-11-15-23(16-12-20)34-30(39)33(19-21-9-7-6-8-10-21)26-25(28(37)36(29(26)38)32(2,3)4)27(35(33)31(34)40)22-13-17-24(41-5)18-14-22/h6-18,25-27H,19H2,1-5H3/t25-,26-,27-,33-/m1/s1
InChiKey: URGMDRNSGBOWRA-BXWHCVCYSA-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
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0166	0.1152	1
Echinococcus multilocularis	GPCR, family 2	0.0375	0.2967	0.3415
Schistosoma mansoni	smad1 5 8 and	0.0066	0.0288	0.0319
Brugia malayi	latrophilin 2 splice variant baaae	0.0809	0.6745	0.6745
Schistosoma mansoni	smad1 5 8 and	0.0066	0.0288	0.0319
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0081	0.0413	0.1995
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0339	0.2661	1
Schistosoma mansoni	hypothetical protein	0.0197	0.1422	0.1629
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0159	0.0146
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0081	0.0413	1
Loa Loa (eye worm)	RNA binding protein	0.103	0.8663	0.8661
Echinococcus granulosus	histone lysine methyltransferase setb	0.0035	0.0013	0.0013
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0091	0.0501	0.2944
Treponema pallidum	fructose-bisphosphate aldolase	0.0339	0.2661	1
Schistosoma mansoni	hypothetical protein	0.0375	0.2967	0.3415
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0339	0.2661	1
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0091	0.0501	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0375	0.2967	0.3424
Echinococcus granulosus	mothers against decapentaplegic 5	0.0066	0.0288	0.0331
Toxoplasma gondii	LsmAD domain-containing protein	0.0051	0.0159	0.2992
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0091	0.0501	0.0564
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0081	0.0413	0.0401
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0081	0.0413	0.8203
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0066	0.0288	0.0319
Echinococcus multilocularis	geminin	0.0197	0.1422	0.1629
Schistosoma mansoni	tar DNA-binding protein	0.103	0.8663	1
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0091	0.0501	1
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0081	0.0413	1
Echinococcus granulosus	smad	0.0066	0.0288	0.0331
Schistosoma mansoni	hypothetical protein	0.0197	0.1422	0.1629
Schistosoma mansoni	Smad4	0.0066	0.0288	0.0319
Toxoplasma gondii	isocitrate dehydrogenase	0.0081	0.0413	0.8203
Loa Loa (eye worm)	hypothetical protein	0.0037	0.003	0.0018
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0339	0.2661	1
Echinococcus granulosus	Smad4	0.0066	0.0288	0.0331
Loa Loa (eye worm)	MH1 domain-containing protein	0.0066	0.0288	0.0276
Brugia malayi	RNA recognition motif domain containing protein	0.103	0.8663	0.8663
Brugia malayi	Calcitonin receptor-like protein seb-1	0.1184	1	1
Schistosoma mansoni	hypothetical protein	0.0375	0.2967	0.3415
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0081	0.0413	0.7436
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0375	0.2967	0.2958
Echinococcus multilocularis	isocitrate dehydrogenase	0.0081	0.0413	0.0463
Loa Loa (eye worm)	hypothetical protein	0.0375	0.2967	0.2958
Echinococcus granulosus	peptidase Clp S14 family	0.006	0.0229	0.0262
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0081	0.0413	0.0463
Schistosoma mansoni	smad	0.0066	0.0288	0.0319
Loa Loa (eye worm)	Smad1	0.0066	0.0288	0.0276
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0066	0.0288	0.0319
Toxoplasma gondii	isocitrate dehydrogenase	0.0081	0.0413	0.8203
Schistosoma mansoni	tar DNA-binding protein	0.103	0.8663	1
Schistosoma mansoni	hypothetical protein	0.0375	0.2967	0.3415
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0081	0.0413	0.0475
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0081	0.0413	1
Loa Loa (eye worm)	nuclear factor I	0.0037	0.003	0.0018
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0375	0.2967	0.3415
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0081	0.0413	0.0463
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0081	0.0413	0.0463
Loa Loa (eye worm)	hypothetical protein	0.0809	0.6745	0.674
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0081	0.0413	1
Echinococcus multilocularis	microtubule associated protein 2	0.0801	0.6677	0.7704
Brugia malayi	isocitrate dehydrogenase	0.0081	0.0413	0.0413
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0091	0.0501	0.5
Brugia malayi	MH1 domain containing protein	0.0066	0.0288	0.0288
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0091	0.0501	1
Brugia malayi	Probable ClpP-like protease	0.0091	0.0501	0.0501
Schistosoma mansoni	tar DNA-binding protein	0.103	0.8663	1
Echinococcus multilocularis	tar DNA binding protein	0.103	0.8663	1
Brugia malayi	hypothetical protein	0.0051	0.0159	0.0159
Echinococcus granulosus	tar DNA binding protein	0.103	0.8663	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0974	0.8178	0.8176
Schistosoma mansoni	microtubule-associated protein tau	0.0801	0.6677	0.7704
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.1184	1	1
Echinococcus granulosus	microtubule associated protein 2	0.0801	0.6677	0.7707
Brugia malayi	MH1 domain containing protein	0.0037	0.003	0.003
Brugia malayi	Pre-SET motif family protein	0.0035	0.0013	0.0013
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0091	0.0501	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0339	0.2661	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0339	0.2661	0.5
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0081	0.0413	0.0463
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0339	0.2661	1
Schistosoma mansoni	tar DNA-binding protein	0.103	0.8663	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0339	0.2661	1
Echinococcus multilocularis	peptidase Clp (S14 family)	0.006	0.0229	0.025
Schistosoma mansoni	smad1 5 8 and	0.0066	0.0288	0.0319
Echinococcus multilocularis	smad	0.0066	0.0288	0.0319
Loa Loa (eye worm)	MH2 domain-containing protein	0.0066	0.0288	0.0276
Loa Loa (eye worm)	TAR-binding protein	0.103	0.8663	0.8661
Onchocerca volvulus		0.0275	0.2102	1
Brugia malayi	Smad1	0.0066	0.0288	0.0288
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0091	0.0501	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0375	0.2967	0.3415
Brugia malayi	RNA binding protein	0.103	0.8663	0.8663
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0066	0.0288	0.0319
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0242	0.1812	0.1802
Loa Loa (eye worm)	hypothetical protein	0.1184	1	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0051	0.0159	0.2992
Schistosoma mansoni	hypothetical protein	0.0809	0.6745	0.7783
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0375	0.2967	0.2967
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0339	0.2661	1
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0081	0.0413	1
Loa Loa (eye worm)	hypothetical protein	0.0091	0.0501	0.0489
Giardia lamblia	Fructose-bisphosphate aldolase	0.0339	0.2661	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0974	0.8178	0.8176
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0066	0.0288	0.0331
Brugia malayi	Pre-SET motif family protein	0.0242	0.1812	0.1812
Echinococcus granulosus	GPCR family 2	0.0375	0.2967	0.3424
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0091	0.0501	1
Brugia malayi	TAR-binding protein	0.103	0.8663	0.8663
Brugia malayi	Latrophilin receptor protein 2	0.0375	0.2967	0.2967
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0375	0.2967	0.3424
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0166	0.1152	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.103	0.8663	0.8661
Brugia malayi	MH2 domain containing protein	0.0066	0.0288	0.0288
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0081	0.0413	0.0463
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0339	0.2661	1
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0166	0.1152	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0339	0.2661	0.5
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0091	0.0501	0.0576
Echinococcus multilocularis	Smad4	0.0066	0.0288	0.0319
Schistosoma mansoni	peptidase Clp (S14 family)	0.0091	0.0501	0.0564
Brugia malayi	MH1 domain containing protein	0.0066	0.0288	0.0288
Brugia malayi	Isocitrate dehydrogenase	0.0081	0.0413	0.0413
Brugia malayi	MH1 domain containing protein	0.0037	0.003	0.003
Schistosoma mansoni	hypothetical protein	0.0375	0.2967	0.3415
Brugia malayi	MH2 domain containing protein	0.0974	0.8178	0.8178
Schistosoma mansoni	tar DNA-binding protein	0.103	0.8663	1
Brugia malayi	MH2 domain containing protein	0.0066	0.0288	0.0288
Echinococcus granulosus	geminin	0.0197	0.1422	0.164

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	11.6891 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1551347

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1424657