TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1710.97 | Formula: C82H123N19O21
H donors: 17 H acceptors: 14 LogP: -0.72 Rotable bonds: 60
Rule of 5 violations (Lipinski): 4
SMILES: CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)Cc1[nH]cnc1)Cc1ccc2c(c1)cccc2)CCCNC(=N)N)Cc1c[nH]c2c1cccc2)C(=O)N)NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)C
InChi: 1S/C82H123N19O21/c1-3-4-19-64(95-74(107)53-122-52-73(106)91-30-15-34-118-38-42-120-41-37-117-33-14-29-90-72(105)51-121-50-71(104)89-28-13-32-116-36-40-119-39-35-115-31-12-27-87-55(2)102)76(109)101-69-47-70(103)88-25-10-9-21-63(75(83)108)96-79(112)67(45-59-48-93-62-20-8-7-18-61(59)62)99-77(110)65(22-11-26-92-82(84)85)97-78(111)66(44-56-23-24-57-16-5-6-17-58(57)43-56)98-80(113)68(100-81(69)114)46-60-49-86-54-94-60/h5-8,16-18,20,23-24,43,48-49,54,63-69,93H,3-4,9-15,19,21-22,25-42,44-47,50-53H2,1-2H3,(H2,83,108)(H,86,94)(H,87,102)(H,88,103)(H,89,104)(H,90,105)(H,91,106)(H,95,107)(H,96,112)(H,97,111)(H,98,113)(H,99,110)(H,100,114)(H,101,109)(H4,84,85,92)/t63-,64-,65-,66+,67-,68-,69-/m0/s1
InChiKey: LBPWMZGZENONIZ-FLXXYRKCSA-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	melanocortin 4 receptor	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
Echinococcus granulosus	BC026374 protein S09 family	0.0139	0.1111	0.089
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0139	0.1111	0.1142
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0139	0.1111	0.1142
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0139	0.1111	0.089
Loa Loa (eye worm)	hypothetical protein	0.0156	0.1319	0.1319
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0269	0.0269
Echinococcus granulosus	carboxylesterase 5A	0.0823	0.9729	1
Brugia malayi	Carboxylesterase family protein	0.0139	0.1111	0.0865
Treponema pallidum	sodium- and chloride- dependent transporter	0.0156	0.1319	0.5
Mycobacterium leprae	conserved hypothetical protein	0.0072	0.0269	0.5
Onchocerca volvulus		0.0139	0.1111	0.8422
Echinococcus granulosus	tumor protein p63	0.0348	0.3742	0.3671
Brugia malayi	Carboxylesterase family protein	0.0139	0.1111	0.0865
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0139	0.1111	0.1716
Echinococcus multilocularis	neuroligin	0.0139	0.1111	0.089
Loa Loa (eye worm)	acetylcholinesterase 1	0.0823	0.9729	0.9729
Echinococcus multilocularis	acetylcholinesterase	0.0823	0.9729	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0139	0.1111	0.1716
Loa Loa (eye worm)	carboxylesterase	0.0139	0.1111	0.1111
Trichomonas vaginalis	spcc417.12 protein, putative	0.0139	0.1111	1
Echinococcus granulosus	neuroligin	0.0139	0.1111	0.089
Echinococcus multilocularis	carboxylesterase 5A	0.0823	0.9729	1
Echinococcus multilocularis	tumor protein p63	0.0348	0.3742	0.3671
Loa Loa (eye worm)	MH2 domain-containing protein	0.0121	0.0885	0.0885
Schistosoma mansoni	hypothetical protein	0.0172	0.1525	0.1567
Brugia malayi	Carboxylesterase family protein	0.0139	0.1111	0.0865
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0156	0.1319	0.1319
Loa Loa (eye worm)	hypothetical protein	0.0139	0.1111	0.1111
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0139	0.1111	1
Echinococcus granulosus	serotonin transporter	0.0156	0.1319	0.111
Echinococcus granulosus	para nitrobenzyl esterase	0.0139	0.1111	0.089
Loa Loa (eye worm)	hypothetical protein	0.0156	0.1319	0.1319
Brugia malayi	Carboxylesterase family protein	0.0139	0.1111	0.0865
Echinococcus multilocularis	para nitrobenzyl esterase	0.0139	0.1111	0.089
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0072	0.0269	0.0276
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0156	0.1319	0.1356
Loa Loa (eye worm)	hypothetical protein	0.0823	0.9729	0.9729
Onchocerca volvulus		0.0156	0.1319	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0072	0.0269	0.5
Schistosoma mansoni	BC026374 protein (S09 family)	0.0139	0.1111	0.1142
Loa Loa (eye worm)	transcription factor SMAD2	0.0121	0.0885	0.0885
Trypanosoma brucei	hypothetical protein, conserved	0.0072	0.0269	0.5
Brugia malayi	Carboxylesterase family protein	0.0823	0.9729	0.9721
Loa Loa (eye worm)	carboxylesterase	0.0139	0.1111	0.1111
Loa Loa (eye worm)	hypothetical protein	0.0139	0.1111	0.1111
Brugia malayi	RNA, U transporter 1	0.0083	0.0407	0.0142
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0139	0.1111	0.1142
Loa Loa (eye worm)	hypothetical protein	0.0139	0.1111	0.1111
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0139	0.1111	0.089
Mycobacterium leprae	Probable lipase LipE	0.0072	0.0269	0.5
Loa Loa (eye worm)	carboxylesterase	0.0823	0.9729	0.9729
Echinococcus multilocularis	geminin	0.0172	0.1525	0.1328
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0139	0.1111	0.1716
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0072	0.0269	0.0276
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0269	0.0269
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0139	0.1111	0.1142
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0269	0.0269
Echinococcus multilocularis	serotonin transporter	0.0156	0.1319	0.111
Trypanosoma cruzi	hypothetical protein, conserved	0.0072	0.0269	0.5
Onchocerca volvulus		0.0139	0.1111	0.8422
Echinococcus granulosus	acetylcholinesterase	0.0823	0.9729	1
Brugia malayi	Serotonin receptor	0.0487	0.5491	0.5367
Onchocerca volvulus		0.0072	0.0269	0.2038
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0269	0.0269
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0312	0.3294	0.3294
Loa Loa (eye worm)	hypothetical protein	0.0156	0.1319	0.1319
Loa Loa (eye worm)	hypothetical protein	0.0139	0.1111	0.1111
Brugia malayi	hypothetical protein	0.0139	0.1111	0.0865
Loa Loa (eye worm)	hypothetical protein	0.0845	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0072	0.0269	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0823	0.9729	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0072	0.0269	0.0269
Echinococcus multilocularis	acetylcholinesterase	0.0823	0.9729	1
Onchocerca volvulus		0.0139	0.1111	0.8422
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0269	0.0269
Onchocerca volvulus		0.0072	0.0269	0.2038
Mycobacterium ulcerans	carboxylesterase, LipT	0.0139	0.1111	1
Echinococcus granulosus	snurportin 1	0.0312	0.3294	0.3198
Loa Loa (eye worm)	hypothetical protein	0.0823	0.9729	0.9729
Leishmania major	hypothetical protein, conserved	0.0072	0.0269	0.5
Onchocerca volvulus		0.0139	0.1111	0.8422
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0139	0.1111	0.089
Loa Loa (eye worm)	hypothetical protein	0.0139	0.1111	0.1111
Brugia malayi	Carboxylesterase family protein	0.0823	0.9729	0.9721
Onchocerca volvulus		0.0072	0.0269	0.2038
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0156	0.1319	0.1079
Loa Loa (eye worm)	serotonin transporter b	0.0156	0.1319	0.1319
Toxoplasma gondii	ABC1 family protein	0.0072	0.0269	0.5
Schistosoma mansoni	acetylcholinesterase	0.0139	0.1111	0.1142
Echinococcus multilocularis	snurportin 1	0.0312	0.3294	0.3198
Loa Loa (eye worm)	beta-lactamase	0.0072	0.0269	0.0269
Echinococcus granulosus	geminin	0.0172	0.1525	0.1328
Loa Loa (eye worm)	hypothetical protein	0.0139	0.1111	0.1111
Schistosoma mansoni	gliotactin	0.0139	0.1111	0.1142
Brugia malayi	MH2 domain containing protein	0.0121	0.0885	0.0633
Loa Loa (eye worm)	hypothetical protein	0.0139	0.1111	0.1111
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0269	0.0269
Schistosoma mansoni	hypothetical protein	0.0312	0.3294	0.3385
Schistosoma mansoni	sodium/chloride dependent transporter	0.0156	0.1319	0.1356
Loa Loa (eye worm)	norepinephrine transporter	0.0156	0.1319	0.1319
Schistosoma mansoni	hypothetical protein	0.0172	0.1525	0.1567
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0462	0.5175	1
Onchocerca volvulus		0.0139	0.1111	0.8422
Echinococcus granulosus	acetylcholinesterase	0.0823	0.9729	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 6.39	Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay	ChEMBL.	25438759
EC50 (binding)	= 400 nM	Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay	ChEMBL.	25438759

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: CHEMBL3354727

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 942174