TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1000.09 | Formula: C51H80Cl2N2O13
H donors: 2 H acceptors: 5 LogP: 7.87 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@@H]([C@H]2O)N(C2CCCC2)C)[C@@](C[C@H](C(=O)[C@@H]([C@@H]2[C@]1(C)OC(=O)N2CCc1ccc(c(c1)Cl)Cl)C)C)(C)OC
InChi: 1S/C51H80Cl2N2O13/c1-14-38-51(10)43(55(48(60)68-51)22-21-33-19-20-35(52)36(53)24-33)29(4)40(56)27(2)25-50(9,62-13)45(67-47-41(57)37(23-28(3)63-47)54(11)34-17-15-16-18-34)30(5)42(31(6)46(59)65-38)66-39-26-49(8,61-12)44(58)32(7)64-39/h19-20,24,27-32,34,37-39,41-45,47,57-58H,14-18,21-23,25-26H2,1-13H3/t27-,28-,29+,30+,31-,32+,37+,38-,39?,41-,42+,43-,44+,45-,47?,49-,50+,51-/m1/s1
InChiKey: LSWFHLLLERACMP-HBSLEZBNSA-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	gonadotropin-releasing hormone receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	GnHR receptor homolog	Get druggable targets OG5_131719	All targets in OG5_131719

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	patched 1	0.0044	0.0444	0.0878
Schistosoma mansoni	cpg binding protein	0.0032	0.0296	0.0582
Schistosoma mansoni	hypothetical protein	0.0043	0.0425	0.084
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.0214	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0214	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0139	0.1175
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0366	0.0722
Entamoeba histolytica	acyl-coA synthetase, putative	0.0025	0.0214	0.0662
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0008	0.0004
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.0214	1
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0214	1
Schistosoma mansoni	hypothetical protein	0.0428	0.5004	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0127	0.5844
Brugia malayi	CXXC zinc finger family protein	0.003	0.0276	0.0413
Echinococcus multilocularis	ATP dependent DNA helicase PIF1	0.0272	0.3153	0.3149
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0044	0.0444	0.3857
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0008	0.0002
Schistosoma mansoni	cpg binding protein	0.0032	0.0296	0.0582
Brugia malayi	Niemann-Pick C1 protein precursor	0.0103	0.1143	0.1739
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.003	0.0048
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0272	0.3153	1
Trichomonas vaginalis	antibiotic synthetase, putative	0.0007	0.0006	0.0018
Schistosoma mansoni	hypothetical protein	0.0043	0.0425	0.084
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0214	0.183
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0214	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.003	0.0024
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0366	0.0361
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.0214	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0103	0.1143	0.2276
Echinococcus granulosus	dnaJ subfamily B	0.0428	0.5004	1
Echinococcus multilocularis	dnaJ subfamily B	0.0428	0.5004	0.5001
Schistosoma mansoni	cpg binding protein	0.003	0.0276	0.0541
Echinococcus granulosus	ATP dependent DNA helicase PIF1	0.0272	0.3153	0.6296
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0214	0.0318
Onchocerca volvulus		0.0025	0.0214	0.7697
Echinococcus granulosus	sterol regulatory element binding protein	0.0044	0.0444	0.0878
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0105	0.1162	0.2313
Brugia malayi	CHE-14 protein	0.0044	0.0444	0.0671
Echinococcus multilocularis	sterol regulatory element binding protein	0.0044	0.0444	0.0439
Echinococcus multilocularis	protein patched	0.0044	0.0444	0.0439
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0127	0.5844
Schistosoma mansoni	hypothetical protein	0.0043	0.0425	0.084
Echinococcus multilocularis	protein dispatched 1	0.0051	0.0519	0.0513
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0366	0.0722
Trypanosoma brucei	DNA repair and recombination helicase protein PIF7	0.0272	0.3153	1
Schistosoma mansoni	hypothetical protein	0.0272	0.3153	0.6296
Trichomonas vaginalis	conserved hypothetical protein	0.0272	0.3153	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0103	0.1143	0.1138
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0127	0.5844
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0214	0.0318
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0367	0.318
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0563	0.4896
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0272	0.3153	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0214	0.0662
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0214	0.183
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.0214	1
Entamoeba histolytica	hypothetical protein, conserved	0.0272	0.3153	1
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0008	0.0004
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF6, putative	0.0272	0.3153	1
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0272	0.3153	1
Schistosoma mansoni	hypothetical protein	0.0038	0.0366	0.0722
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0008	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0139	0.1175
Echinococcus granulosus	cpg binding protein	0.0032	0.0296	0.0582
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0103	0.1143	0.3614
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0019	0.0139	0.6421
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0139	0.1175
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0214	0.0662
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0028	0.0034
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0008	0.0004
Trichomonas vaginalis	antibiotic synthetase, putative	0.0007	0.0006	0.0018
Entamoeba histolytica	hypothetical protein	0.0038	0.0366	0.1146
Echinococcus granulosus	expressed conserved protein	0.0097	0.1069	0.2127
Giardia lamblia	Rrm3p helicase	0.0272	0.3153	0.5
Plasmodium vivax	acyl-CoA synthetase, putative	0.0019	0.0139	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0019	0.0139	0.6421
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0127	0.5844
Echinococcus multilocularis	cpg binding protein	0.0032	0.0296	0.0291
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0214	0.183
Echinococcus granulosus	Niemann Pick C1 protein	0.0147	0.1668	0.3326
Echinococcus granulosus	Protein patched homolog 1	0.0044	0.0444	0.0878
Brugia malayi	Probable ATP-dependent helicase DHX35	0.0038	0.0367	0.0553
Entamoeba histolytica	hypothetical protein	0.0038	0.0366	0.1146
Loa Loa (eye worm)	DEAH box polypeptide 35	0.0038	0.0367	0.318
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.0276	0.2378
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0444	0.3857
Echinococcus multilocularis	Niemann Pick C1 protein	0.0147	0.1668	0.1664
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.0214	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0214	1
Brugia malayi	GnHR receptor homolog	0.0558	0.6548	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0214	0.0662
Entamoeba histolytica	hypothetical protein	0.0038	0.0366	0.1146
Onchocerca volvulus		0.003	0.0276	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0139	0.1175
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.0444	0.1409
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0272	0.3153	1
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0214	0.0318
Schistosoma mansoni	hypothetical protein	0.0043	0.0425	0.084
Brugia malayi	hypothetical protein	0.0038	0.0366	0.0551
Entamoeba histolytica	DNA repair and recombination protein, putative	0.0272	0.3153	1
Trypanosoma brucei	DNA repair and recombination helicase protein PIF6	0.0272	0.3153	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0214	0.0662
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.0214	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0214	0.0662
Entamoeba histolytica	hypothetical protein	0.0038	0.0366	0.1146
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.003	0.021
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0057	0.0596	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.0214	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0139	0.1175
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0.0139	0.5
Loa Loa (eye worm)	hypothetical protein	0.0103	0.1143	1
Echinococcus multilocularis	expressed conserved protein	0.0097	0.1069	0.1064
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.0214	1
Plasmodium falciparum	acyl-CoA synthetase	0.0019	0.0139	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0064	0.0676	0.1342

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= -8.82	Binding affinity against human luteinizing releasing hormone receptor cloned in CHO cells	ChEMBL.	15006412
Log Ki (binding)	= 8.82	Binding affinity against human luteinizing releasing hormone receptor cloned in CHO cells	ChEMBL.	15006412
MIC (functional)	= 3.1 ug ml-1	Minimum inhibitory activity against Micrococcus luteus ATCC 9341	ChEMBL.	15006412
MIC (functional)	= 3.1 ug ml-1	Minimum inhibitory activity against Enterococcus faecium ATCC 8043	ChEMBL.	15006412
MIC (functional)	= 3.1 ug ml-1	Minimum inhibitory activity against Streptococcus bovis A-5169	ChEMBL.	15006412
MIC (functional)	= 3.1 ug ml-1	Minimum inhibitory activity against Streptococcus agalactiae CMX 508	ChEMBL.	15006412
MIC (functional)	= 3.1 ug ml-1	Minimum inhibitory activity against Streptococcus pyogenes EES61	ChEMBL.	15006412
MIC (functional)	> 100 ug ml-1	Minimum inhibitory activity against Staphylococcus aureus ATCC 6538P	ChEMBL.	15006412
MIC (functional)	> 100 ug ml-1	Minimum inhibitory activity against Staphylococcus epidermidis 3519	ChEMBL.	15006412

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: CHEMBL264043

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 377356