TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 725.725 | Formula: C35H44N5O10P
H donors: 8 H acceptors: 9 LogP: 1.6 Rotable bonds: 20
Rule of 5 violations (Lipinski): 3
SMILES: NC(=O)C[C@@H](C(=O)NCCCc1c(O)ccc2c1cccc2)NC(=O)C1(CCCCC1)NC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)NC(=O)C
InChi: 1S/C35H44N5O10P/c1-22(41)38-28(20-23-11-14-25(15-12-23)50-51(47,48)49)33(45)40-35(17-5-2-6-18-35)34(46)39-29(21-31(36)43)32(44)37-19-7-10-27-26-9-4-3-8-24(26)13-16-30(27)42/h3-4,8-9,11-16,28-29,42H,2,5-7,10,17-21H2,1H3,(H2,36,43)(H,37,44)(H,38,41)(H,39,46)(H,40,45)(H2,47,48,49)/t28-,29-/m0/s1
InChiKey: CXODOSYKGYEMEC-VMPREFPWSA-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	growth factor receptor-bound protein 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04364 growth factor receptor-binding protein 2, putative	Get druggable targets OG5_131257	All targets in OG5_131257
Schistosoma mansoni	growth factor receptor-bound protein	Get druggable targets OG5_131257	All targets in OG5_131257
Loa Loa (eye worm)	sex muscle abnormal protein 5	Get druggable targets OG5_131257	All targets in OG5_131257
Schistosoma japonicum	Growth factor receptor-bound protein 2, putative	Get druggable targets OG5_131257	All targets in OG5_131257
Echinococcus granulosus	growth factor receptor bound protein 2	Get druggable targets OG5_131257	All targets in OG5_131257
Schistosoma mansoni	growth factor receptor-bound protein	Get druggable targets OG5_131257	All targets in OG5_131257
Brugia malayi	Sex muscle abnormal protein 5	Get druggable targets OG5_131257	All targets in OG5_131257
Echinococcus multilocularis	growth factor receptor bound protein 2	Get druggable targets OG5_131257	All targets in OG5_131257

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Leishmania major	hypothetical protein, conserved	growth factor receptor-bound protein 2	217 aa	200 aa	23.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.0035	0.043	0.033
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.014	0.4417	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.02	0.0055
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.043	0.056
Leishmania major	hypothetical protein, conserved	0.0035	0.043	0.0511
Onchocerca volvulus		0.0035	0.043	0.033
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0358	0.0275
Onchocerca volvulus		0.0232	0.7931	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.043	0.056
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	1	1
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0152	0.4891	1
Brugia malayi	Pre-SET motif family protein	0.0029	0.02	0.0039
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0034	0.0403	0.0486
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.043	0.043
Schistosoma mansoni	growth factor receptor-bound protein	0.0152	0.4891	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	1	1
Mycobacterium tuberculosis	Conserved protein	0.0035	0.043	0.056
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0225	0.7675	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.02	0.0409
Echinococcus granulosus	lysine specific demethylase 5A	0.0034	0.0403	0.0824
Trypanosoma cruzi	hypothetical protein, conserved	0.0208	0.703	0.8362
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.043	0.0542
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.043	0.0511
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0952	0.1164
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.043	0.0383
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.043	0.056
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.043	0.0542
Mycobacterium ulcerans	beta-lactamase	0.0035	0.043	0.0973
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.043	0.0878
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.014	0.4417	0.5755
Brugia malayi	jmjC domain containing protein	0.0093	0.2651	0.3706
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0203	0.6857	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.043	0.043
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	1	1
Echinococcus granulosus	PHD finger protein rhinoceros	0.0029	0.0174	0.0355
Echinococcus granulosus	jumonji domain containing protein	0.004	0.06	0.1227
Toxoplasma gondii	ABC1 family protein	0.0035	0.043	1
Brugia malayi	jmjC domain containing protein	0.0034	0.0403	0.0343
Giardia lamblia	Fructose-bisphosphate aldolase	0.0286	1	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0093	0.2651	0.542
Echinococcus multilocularis	jumonji domain containing protein	0.004	0.06	0.1227
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.043	0.043
Schistosoma mansoni	jumonji domain containing protein	0.0074	0.1918	0.3697
Loa Loa (eye worm)	beta-lactamase	0.0035	0.043	0.0383
Echinococcus granulosus	peregrin	0.0029	0.0174	0.0355
Trypanosoma brucei	squalene monooxygenase, putative	0.0244	0.8407	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.02	0.0055
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	1	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.043	0.0383
Plasmodium vivax	SET domain protein, putative	0.0029	0.02	0.1018
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.02	0.0055
Trichomonas vaginalis	set domain proteins, putative	0.0232	0.7931	0.7931
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0152	0.4891	0.7058
Treponema pallidum	fructose-bisphosphate aldolase	0.0286	1	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	1	1
Mycobacterium ulcerans	hypothetical protein	0.0035	0.043	0.0973
Loa Loa (eye worm)	hypothetical protein	0.0035	0.043	0.0383
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0286	1	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.043	0.0511
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0159	0.0325
Brugia malayi	beta-lactamase family protein	0.0035	0.043	0.0383
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.02	0.1018
Echinococcus multilocularis	lysine specific demethylase 5A	0.0034	0.0403	0.0824
Trypanosoma cruzi	squalene monooxygenase, putative	0.0244	0.8407	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.043	0.056
Onchocerca volvulus		0.0035	0.043	0.033
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0093	0.2651	0.542
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.02	0.0409
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.043	0.043
Brugia malayi	beta-lactamase	0.0035	0.043	0.0383
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.014	0.4417	1
Echinococcus granulosus	growth factor receptor bound protein 2	0.0152	0.4891	1
Leishmania major	squalene monooxygenase-like protein	0.0244	0.8407	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0034	0.0403	0.0343
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0358	0.0275
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0947	0.1156
Mycobacterium tuberculosis	Conserved protein	0.0035	0.043	0.056
Schistosoma mansoni	hypothetical protein	0.0033	0.0358	0.039
Loa Loa (eye worm)	hypothetical protein	0.0035	0.043	0.0383
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.043	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.02	0.0039
Echinococcus multilocularis	peregrin	0.0029	0.0174	0.0355
Brugia malayi	Sex muscle abnormal protein 5	0.0152	0.4891	0.7058
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.02	0.0409
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.043	0.056
Loa Loa (eye worm)	hypothetical protein	0.0035	0.043	0.0383
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	1	1
Plasmodium falciparum	phd finger protein, putative	0.0029	0.0174	0.5
Loa Loa (eye worm)	jmjC domain-containing protein	0.0059	0.1333	0.1735
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.043	0.043
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.043	0.056
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.043	0.0383
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0947	0.1156
Leishmania major	hypothetical protein, conserved	0.0208	0.703	0.8362
Brugia malayi	beta-lactamase family protein	0.0035	0.043	0.0383
Trypanosoma cruzi	hypothetical protein, conserved	0.0208	0.703	0.8362
Schistosoma mansoni	growth factor receptor-bound protein	0.0152	0.4891	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0947	0.1156
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.02	0.0055
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.043	0.0878
Onchocerca volvulus		0.0029	0.02	0.0034
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	1	1
Mycobacterium tuberculosis	Conserved protein	0.0035	0.043	0.056
Brugia malayi	Pre-SET motif family protein	0.0203	0.6857	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.043	0.0973
Trypanosoma brucei	hypothetical protein, conserved	0.0208	0.703	0.8274
Mycobacterium ulcerans	lipase LipD	0.0035	0.043	0.0973
Trypanosoma cruzi	squalene monooxygenase, putative	0.0244	0.8407	1
Trichomonas vaginalis	esterase, putative	0.0035	0.043	0.043
Loa Loa (eye worm)	hypothetical protein	0.0035	0.043	0.0383
Loa Loa (eye worm)	hypothetical protein	0.0035	0.043	0.0383
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0034	0.0403	0.0486
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0947	0.1156
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.043	0.0973
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0029	0.0174	0.0355
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	1	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.043	0.056

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.011 uM	Inhibition of Grb2 SH2 domain binding	ChEMBL.	9888830
IC50 (binding)	= 0.011 uM	Inhibition of Grb2 SH2 domain binding	ChEMBL.	9888830

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 205838