TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 820.031 | Formula: C38H57N7O9S2
H donors: 7 H acceptors: 9 LogP: 2.46 Rotable bonds: 12
Rule of 5 violations (Lipinski): 3
SMILES: CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC1=O)CS)CCC2)CCC(=O)O)C(C)C
InChi: 1S/C38H57N7O9S2/c1-21(2)18-26-34(50)39-25(15-17-56-5)32(48)43-28(20-55)38(54)45-16-9-12-29(45)36(52)40-24(13-14-30(46)47)33(49)44-31(22(3)4)37(53)42-27(35(51)41-26)19-23-10-7-6-8-11-23/h6-8,10-11,21-22,24-29,31,55H,9,12-20H2,1-5H3,(H,39,50)(H,40,52)(H,41,51)(H,42,53)(H,43,48)(H,44,49)(H,46,47)/t24-,25-,26-,27-,28-,29-,31-/m0/s1
InChiKey: NBDIFEYYVLCSIA-IRQHXVELSA-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
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0039	0.0067	0.0023
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0055	0.0147	0.5
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0138	0.0579	0.0537
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0064	0.0064
Onchocerca volvulus	Alhambra homolog	0.0067	0.0212	0.0169
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0158	0.0158
Schistosoma mansoni	zinc finger protein	0.0035	0.0046	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0323	0.0323
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0057	0.0158	0.0158
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0055	0.0147	0.5
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0041	0.0075	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0055	0.0147	0.0147
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0075	0.0075
Loa Loa (eye worm)	hypothetical protein	0.0164	0.0711	0.0711
Schistosoma mansoni	family S10 non-peptidase homologue (S10 family)	0.1957	1	1
Echinococcus granulosus	peregrin	0.0073	0.0241	0.0204
Trichomonas vaginalis	set domain proteins, putative	0.0278	0.1303	0.5
Echinococcus multilocularis	jumonji domain containing protein	0.0094	0.0349	0.0306
Brugia malayi	Pre-SET motif family protein	0.0244	0.1128	0.1128
Plasmodium vivax	hypothetical protein, conserved	0.0067	0.0212	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0374	0.0374
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0212	0.0212
Schistosoma mansoni	microtubule-associated protein tau	0.1597	0.8136	0.8127
Loa Loa (eye worm)	jmjC domain-containing protein	0.0086	0.0309	0.0309
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0244	0.1128	0.1128
Toxoplasma gondii	PHD-finger domain-containing protein	0.0067	0.0212	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0086	0.0309	0.0266
Toxoplasma gondii	PHD-finger domain-containing protein	0.0067	0.0212	1
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0039	0.0067	0.003
Echinococcus granulosus	histone lysine methyltransferase setb	0.0075	0.0249	0.0212
Brugia malayi	PHD-finger family protein	0.0067	0.0212	0.0212
Giardia lamblia	PHD finger protein 15	0.0067	0.0212	0.5
Trypanosoma cruzi	serine peptidase, Clan SC, Family S10, putative	0.1957	1	1
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0039	0.0067	0.0023
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.0064	0.0064
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0075	0.0075
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0221	0.1008	0.0968
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0083	0.0294	0.0257
Mycobacterium ulcerans	acyl-CoA synthetase	0.0055	0.0147	1
Schistosoma mansoni	jumonji domain containing protein	0.0176	0.0772	0.0731
Echinococcus multilocularis	lysosomal protective protein	0.1957	1	1
Echinococcus multilocularis	microtubule associated protein 2	0.1597	0.8136	0.8127
Onchocerca volvulus		0.0278	0.1303	0.1264
Mycobacterium ulcerans	acyl-CoA synthetase	0.0055	0.0147	1
Brugia malayi	jmjC domain containing protein	0.0086	0.0309	0.0309
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0055	0.0147	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0055	0.0147	1
Schistosoma mansoni	bromodomain containing protein	0.0146	0.0621	0.058
Echinococcus multilocularis	peregrin	0.0073	0.0241	0.0197
Brugia malayi	Bromodomain containing protein	0.0089	0.0322	0.0322
Brugia malayi	jmjC domain containing protein	0.0221	0.1008	0.1008
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0055	0.0147	1
Brugia malayi	MH2 domain containing protein	0.0136	0.0569	0.0569
Loa Loa (eye worm)	hypothetical protein	0.1957	1	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0055	0.0147	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0136	0.0569	0.0569
Echinococcus granulosus	lysine specific demethylase 5A	0.0086	0.0309	0.0272
Schistosoma mansoni	family S10 unassigned peptidase (S10 family)	0.1957	1	1
Echinococcus granulosus	PHD finger protein rhinoceros	0.0067	0.0212	0.0175
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0055	0.0147	1
Trypanosoma cruzi	serine peptidase, Clan SC, Family S10, putative	0.1957	1	1
Brugia malayi	AMP-binding enzyme family protein	0.0055	0.0147	0.0147
Plasmodium vivax	acyl-CoA synthetase, putative	0.0041	0.0075	0.1841
Echinococcus granulosus	family S10 non peptidase ue S10 family	0.1764	0.8998	0.8994
Loa Loa (eye worm)	PHD-finger family protein	0.0067	0.0212	0.0212
Onchocerca volvulus	Uncharacterized serine carboxypeptidase homolog	0.1957	1	1
Echinococcus granulosus	lysosomal protective protein	0.1957	1	1
Trypanosoma cruzi	serine carboxypeptidase (CBP1), putative	0.1957	1	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0075	0.0075
Trypanosoma brucei	serine peptidase, Clan SC, Family S10	0.1957	1	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0147	0.0147
Mycobacterium ulcerans	acyl-CoA synthetase	0.0055	0.0147	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0055	0.0147	0.0101
Brugia malayi	Bromodomain containing protein	0.0073	0.0241	0.0241
Loa Loa (eye worm)	jmjC domain-containing protein	0.0139	0.0585	0.0585
Schistosoma mansoni	zinc finger protein	0.0045	0.0098	0.0053
Onchocerca volvulus		0.0055	0.0147	0.0103
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0039	0.0067	0.0023
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0221	0.1008	0.0974
Trypanosoma brucei	serine peptidase, Clan SC, Family S10	0.1957	1	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0055	0.0147	0.5
Brugia malayi	PHD-finger family protein	0.0058	0.0162	0.0162
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0075	0.0249	0.0205
Echinococcus granulosus	zinc finger protein	0.0045	0.0098	0.006
Loa Loa (eye worm)	hypothetical protein	0.0116	0.0462	0.0462
Echinococcus multilocularis	zinc finger protein	0.0045	0.0098	0.0053
Schistosoma mansoni	hypothetical protein	0.0039	0.0064	0.002
Schistosoma mansoni	lysosomal protective protein precursor (cathepsin A) (carboxypeptidase	0.0193	0.0865	0.0824
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0057	0.0158	0.0158
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0147	0.0147
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0249	0.0249
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0075	0.0075
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0075	0.0075
Echinococcus granulosus	fetal alzheimer antigen falz	0.0052	0.0133	0.0096
Leishmania major	serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10	0.1957	1	1
Brugia malayi	F/Y-rich N-terminus family protein	0.0028	0.0007	0.0007
Schistosoma mansoni	hypothetical protein	0.0035	0.0046	0.0002
Trypanosoma brucei	serine peptidase, Clan SC, Family S10	0.1957	1	1
Loa Loa (eye worm)	hypothetical protein	0.0094	0.0351	0.0351
Mycobacterium ulcerans	hypothetical protein	0.0055	0.0147	1
Brugia malayi	AMP-binding enzyme family protein	0.0055	0.0147	0.0147
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0041	0.0075	0.139
Schistosoma mansoni	hypothetical protein	0.0048	0.011	0.0066
Leishmania major	4-coumarate:coa ligase-like protein	0.0055	0.0147	0.0101
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0138	0.0579	0.0543
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0086	0.0309	0.0266
Schistosoma mansoni	hypothetical protein	0.0067	0.0212	0.0169
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0075	0.0249	0.0205
Trypanosoma cruzi	serine carboxypeptidase (CBP1), putative	0.1957	1	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0055	0.0147	0.5
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0055	0.0147	0.5
Echinococcus granulosus	microtubule associated protein 2	0.1597	0.8136	0.8129
Echinococcus multilocularis	lysine specific demethylase 5A	0.0082	0.0286	0.0243
Leishmania major	4-coumarate:coa ligase-like protein	0.0055	0.0147	0.0101
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0052	0.0133	0.0089
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0147	0.0147
Echinococcus granulosus	jumonji domain containing protein	0.0094	0.0349	0.0313
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0067	0.0212	0.0169
Brugia malayi	Pre-SET motif family protein	0.0035	0.0044	0.0044
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0067	0.0212	0.0169
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0052	0.0133	0.0089
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0057	0.0158	0.0158
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0055	0.0147	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0136	0.0569	0.0569
Echinococcus multilocularis	family S10 non peptidase ue (S10 family)	0.1764	0.8998	0.8994
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0083	0.0294	0.025
Loa Loa (eye worm)	bromodomain containing protein	0.0041	0.0075	0.0075
Brugia malayi	Bromodomain containing protein	0.0174	0.0762	0.0762
Loa Loa (eye worm)	PHD-finger family protein	0.0048	0.011	0.011
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0075	0.0249	0.0205
Plasmodium falciparum	phd finger protein, putative	0.0067	0.0212	1

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (ADMET)	> 200 uM	Cytotoxicity against human MT2 cells after 4 days by XTT assay	ChEMBL.	22406118

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: CHEMBL2012889

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1637887