TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 677.785 | Formula: C40H43N3O7
H donors: 3 H acceptors: 5 LogP: 6.05 Rotable bonds: 17
Rule of 5 violations (Lipinski): 2
SMILES: O=C(N[C@@H](Cc1ccccc1)CC([C@H](Cc1ccccc1)NC(=O)[C@H]1OC(=O)N(C1)c1ccc(cc1)C(=O)C)O)COc1c(C)cccc1C
InChi: 1S/C40H43N3O7/c1-26-11-10-12-27(2)38(26)49-25-37(46)41-32(21-29-13-6-4-7-14-29)23-35(45)34(22-30-15-8-5-9-16-30)42-39(47)36-24-43(40(48)50-36)33-19-17-31(18-20-33)28(3)44/h4-20,32,34-36,45H,21-25H2,1-3H3,(H,41,46)(H,42,47)/t32-,34-,35?,36-/m0/s1
InChiKey: VEJOBLYVGLPABL-UCJNBXIQSA-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
Human immunodeficiency virus 1	Protease	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	intracisternal A-particle retropepsin (A02 family)	Get druggable targets OG5_131408	All targets in OG5_131408

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Entamoeba histolytica	retroviral aspartyl protease domain-containing protein	Protease	99 aa	102 aa	32.4 %
Entamoeba histolytica	retroviral aspartyl protease domain-containing protein	Protease	99 aa	102 aa	32.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0128	0.0511	0.0619
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0128	0.0511	0.1352
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0128	0.0511	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0511	0.4387
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0072	0.0201	0.0414
Trichomonas vaginalis	D-aminoacylase, putative	0.0072	0.0201	0.134
Schistosoma mansoni	microtubule-associated protein tau	0.1395	0.7517	0.9108
Trichomonas vaginalis	conserved hypothetical protein	0.0056	0.011	0.045
Trypanosoma cruzi	target of rapamycin kinase 3	0.0128	0.0511	0.1352
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0081	0.0247	0.1793
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0201	0.1582
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0511	0.4387
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0511	0.4387
Trichomonas vaginalis	penicillin-binding protein, putative	0.0072	0.0201	0.134
Schistosoma mansoni	hypothetical protein	0.0056	0.011	0.0133
Echinococcus granulosus	tumor protein p63	0.1035	0.5529	0.5529
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0072	0.0201	0.1343
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0128	0.0511	0.1352
Schistosoma mansoni	cellular tumor antigen P53	0.0152	0.0639	0.0774
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0056	0.011	0.011
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0511	0.4387
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0511	0.4387
Trypanosoma cruzi	hypothetical protein, conserved	0.0072	0.0201	0.0413
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0072	0.0201	0.2168
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0128	0.0511	0.0939
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0072	0.0201	0.1343
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0128	0.0511	1
Echinococcus multilocularis	tumor protein p63	0.1035	0.5529	0.5529
Echinococcus multilocularis	microtubule associated protein 2	0.1395	0.7517	0.7517
Echinococcus granulosus	serine protein kinase ATM	0.0072	0.0201	0.0201
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0128	0.0511	0.0939
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0511	0.4387
Loa Loa (eye worm)	phosphatidylinositol 3	0.0128	0.0511	0.5178
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0128	0.0511	1
Toxoplasma gondii	FATC domain-containing protein	0.0072	0.0201	0.001
Loa Loa (eye worm)	beta-lactamase	0.0072	0.0201	0.1582
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0128	0.0511	0.0511
Brugia malayi	beta-lactamase	0.0072	0.0201	0.2165
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0128	0.0511	0.5512
Echinococcus granulosus	microtubule associated protein 2	0.1395	0.7517	0.7517
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0511	0.4387
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0247	0.2116
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0128	0.0511	1
Trichomonas vaginalis	esterase, putative	0.0072	0.0201	0.134
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0072	0.0201	0.1343
Loa Loa (eye worm)	phosphatidylinositol 3	0.0128	0.0511	0.5178
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0201	0.1582
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0511	0.4387
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0072	0.0201	0.2168
Trichomonas vaginalis	D-aminoacylase, putative	0.0072	0.0201	0.134
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.1844	1	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0128	0.0511	0.0619
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0511	0.4387
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0128	0.0511	0.0939
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0128	0.0511	0.0511
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0511	0.4387
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0081	0.0247	0.1486
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0072	0.0201	0.1343
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0072	0.0201	0.1343
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0639	0.6661
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0072	0.0201	0.1343
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0511	0.4387
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0511	0.4387
Mycobacterium leprae	Probable lipase LipE	0.0072	0.0201	0.5
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0072	0.0201	0.001
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0072	0.0201	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0511	0.4387
Echinococcus multilocularis	serine protein kinase ATM	0.0072	0.0201	0.0201
Giardia lamblia	GTOR	0.0128	0.0511	0.5
Mycobacterium leprae	conserved hypothetical protein	0.0072	0.0201	0.5
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0201	0.1582
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0072	0.0201	0.0243
Trichomonas vaginalis	penicillin-binding protein, putative	0.0072	0.0201	0.134
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0201	0.1582
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0511	0.4387
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0201	0.1585
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0072	0.0201	0.0243
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0511	0.4387
Brugia malayi	FAT domain containing protein	0.0056	0.011	0.1187
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0204	0.0927	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0072	0.0201	0.0414
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0511	0.4387
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0128	0.0511	1
Mycobacterium ulcerans	lipase LipD	0.0072	0.0201	0.5
Onchocerca volvulus		0.0152	0.0639	0.4969
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0511	0.4387
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0511	0.4387
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0072	0.0201	0.1582
Trypanosoma cruzi	hypothetical protein, conserved	0.0645	0.3368	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0128	0.0511	0.0511
Mycobacterium ulcerans	esterase/lipase LipP	0.0072	0.0201	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.0072	0.0201	0.0201
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0128	0.0511	0.0939
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0072	0.0201	0.2165
Trichomonas vaginalis	D-aminoacylase, putative	0.0072	0.0201	0.134
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0462	0.2359	1
Onchocerca volvulus		0.0232	0.1082	1
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0072	0.0201	0.0243
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0128	0.0511	1
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0072	0.0201	0.0201
Brugia malayi	beta-lactamase family protein	0.0072	0.0201	0.2165
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0511	0.4387
Schistosoma mansoni	family A2 unassigned peptidase (A02 family)	0.0278	0.1337	0.162
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0128	0.0511	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0511	0.4387
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0511	0.4387
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0511	0.4387
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0128	0.0511	0.0511
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0056	0.011	0.011
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0072	0.0201	0.3934
Brugia malayi	Pre-SET motif family protein	0.0204	0.0927	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0511	0.4387
Entamoeba histolytica	hypothetical protein	0.0072	0.0201	0.3934
Trypanosoma cruzi	hypothetical protein, conserved	0.0072	0.0201	0.0413
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0511	0.4387
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0072	0.0201	0.0201
Trichomonas vaginalis	set domain proteins, putative	0.0232	0.1082	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0128	0.0511	0.1352
Entamoeba histolytica	protein kinase rad3, putative	0.0072	0.0201	0.3934
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0511	0.4387
Brugia malayi	beta-lactamase family protein	0.0072	0.0201	0.2165
Mycobacterium ulcerans	beta-lactamase	0.0072	0.0201	0.5
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0128	0.0511	0.5512
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0128	0.0511	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0072	0.0201	0.1343
Schistosoma mansoni	intracisternal A-particle retropepsin (A02 family)	0.1528	0.8253	1
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0128	0.0511	0.0939
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0081	0.0247	0.1486
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0128	0.0511	0.1352
Mycobacterium ulcerans	hypothetical protein	0.0072	0.0201	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0511	0.4387
Leishmania major	hypothetical protein, conserved	0.0669	0.3504	1
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0201	0.1582
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0511	0.4387
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0511	0.4387
Trichomonas vaginalis	conserved hypothetical protein	0.0081	0.0247	0.1793
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0072	0.0201	0.0201
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0072	0.0201	0.0243
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0072	0.0201	0.1343
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0511	0.4387
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0201	0.1582
Plasmodium vivax	hypothetical protein, conserved	0.0072	0.0201	0.5
Loa Loa (eye worm)	hypothetical protein	0.0056	0.011	0.0531

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 7.399	Inhibition of HIV1 protease	ChEMBL.	20832304
Ki (binding)	= 39.87 nM	Inhibition of HIV1 protease	ChEMBL.	20832304

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: CHEMBL1255917

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 1255302