TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 772.929 | Formula: C49H48N4O5
H donors: 4 H acceptors: 5 LogP: 6.85 Rotable bonds: 16
Rule of 5 violations (Lipinski): 2
SMILES: O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C(=O)N([C@@H]1Cc1ccccc1)Cc1cccc(c1)C(=O)NCc1ccccc1)Cc1cccc(c1)C(=O)NCc1ccccc1
InChi: 1S/C49H48N4O5/c54-45-43(29-35-15-5-1-6-16-35)52(33-39-23-13-25-41(27-39)47(56)50-31-37-19-9-3-10-20-37)49(58)53(44(46(45)55)30-36-17-7-2-8-18-36)34-40-24-14-26-42(28-40)48(57)51-32-38-21-11-4-12-22-38/h1-28,43-46,54-55H,29-34H2,(H,50,56)(H,51,57)/t43-,44-,45+,46+/m1/s1
InChiKey: IVLGUQXISOUHPG-NLBJKKAISA-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	Human immunodeficiency virus type 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
Candida albicans	dethiobiotin synthetase	Human immunodeficiency virus type 1 protease	99 aa	90 aa	22.2 %
Entamoeba histolytica	retroviral aspartyl protease domain-containing protein	Human immunodeficiency virus type 1 protease	99 aa	103 aa	31.1 %
Entamoeba histolytica	retroviral aspartyl protease domain-containing protein	Human immunodeficiency virus type 1 protease	99 aa	103 aa	31.1 %
Echinococcus multilocularis	Chromobox protein 3	Human immunodeficiency virus type 1 protease	99 aa	95 aa	28.4 %
Mycobacterium leprae	Hypothetical protein	Human immunodeficiency virus type 1 protease	99 aa	86 aa	27.9 %
Trypanosoma brucei	variant surface glycoprotein (VSG), putative	Human immunodeficiency virus type 1 protease	99 aa	80 aa	27.5 %
Candida albicans	dethiobiotin synthetase	Human immunodeficiency virus type 1 protease	99 aa	90 aa	22.2 %
Giardia lamblia	DNA-directed RNA polymerase subunit D	Human immunodeficiency virus type 1 protease	99 aa	90 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0257	0.139	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0093	0.0379	0.041
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0093	0.0379	0.041
Schistosoma mansoni	hypothetical protein	0.0345	0.1936	0.2094
Brugia malayi	Pax transcription factor protein 2	0.0256	0.1383	0.7742
Schistosoma mansoni	hypothetical protein	0.0043	0.0072	0.0078
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0257	0.139	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0041	0.0041
Plasmodium falciparum	kinesin-5	0.0106	0.0457	1
Echinococcus granulosus	sterol regulatory element binding protein	0.0045	0.0082	0.0171
Mycobacterium tuberculosis	Two component sensor histidine kinase DosT	0.0082	0.031	0.5
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative	0.0113	0.0505	0.2825
Toxoplasma gondii	hypothetical protein	0.0225	0.1195	1
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0257	0.139	1
Loa Loa (eye worm)	hypothetical protein	0.0113	0.0505	0.2825
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0257	0.139	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0082	0.046
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0106	0.0457	0.2557
Mycobacterium ulcerans	putative regulatory protein	0.0082	0.031	0.5
Echinococcus granulosus	Niemann Pick C1 protein	0.0105	0.0451	0.0935
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0041	0.0085
Entamoeba histolytica	heat shock transcription factor, putative	0.0105	0.0455	0.9961
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0257	0.139	1
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0113	0.0505	0.2825
Brugia malayi	CHE-14 protein	0.0045	0.0082	0.046
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0186	0.0202
Plasmodium vivax	kinesin-5	0.0106	0.0457	1
Echinococcus granulosus	Protein patched homolog 1	0.0045	0.0082	0.0171
Loa Loa (eye worm)	hypothetical protein	0.0082	0.031	0.1735
Trichomonas vaginalis	conserved hypothetical protein	0.0225	0.1195	0.8598
Schistosoma mansoni	hypothetical protein	0.0043	0.0072	0.0078
Schistosoma mansoni	cgmp-dependent 35-cyclic phosphodiesterase	0.0113	0.0505	0.0546
Loa Loa (eye worm)	pax transcription factor protein 2	0.0256	0.1383	0.7742
Mycobacterium leprae	conserved hypothetical protein	0.0082	0.031	0.5
Echinococcus multilocularis	protein dispatched 1	0.0051	0.0121	0.0121
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0257	0.139	1
Toxoplasma gondii	hypothetical protein	0.0082	0.031	0.2594
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0257	0.139	1
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0257	0.139	1
Plasmodium vivax	hypothetical protein, conserved	0.0082	0.031	0.6785
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0093	0.0379	0.0379
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0257	0.139	1
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0257	0.139	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0093	0.0379	0.0786
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.0186	0.0186
Entamoeba histolytica	kinesin, putative	0.0106	0.0457	1
Entamoeba histolytica	heat shock transcription factor, putative	0.0105	0.0455	0.9961
Schistosoma mansoni	family A2 unassigned peptidase (A02 family)	0.0278	0.1521	0.1646
Echinococcus granulosus	expressed conserved protein	0.0098	0.0412	0.0854
Echinococcus granulosus	Niemann Pick C1 protein	0.0149	0.0728	0.1509
Toxoplasma gondii	hypothetical protein	0.0082	0.031	0.2594
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0045	0.0082	0.046
Toxoplasma gondii	kinesin motor domain-containing protein	0.0106	0.0457	0.3824
Schistosoma mansoni	hypothetical protein	0.0043	0.0072	0.0078
Trichomonas vaginalis	conserved hypothetical protein	0.0225	0.1195	0.8598
Toxoplasma gondii	GAF domain-containing protein	0.0082	0.031	0.2594
Onchocerca volvulus		0.0321	0.1787	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.0132	0.0739
Mycobacterium ulcerans	two component sensor histidine kinase DevS	0.0082	0.031	0.5
Brugia malayi	TAR-binding protein	0.0062	0.0186	0.1042
Schistosoma mansoni	hypothetical protein	0.0036	0.0029	0.0031
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0041	0.0044
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.0186	0.1042
Trichomonas vaginalis	conserved hypothetical protein	0.0045	0.0082	0.0592
Echinococcus multilocularis	dual 3',5' cyclic AMP and GMP phosphodiesterase	0.0257	0.139	0.139
Mycobacterium tuberculosis	Two component sensor histidine kinase DevS	0.0082	0.031	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0225	0.1195	0.8598
Brugia malayi	Niemann-Pick C1 protein precursor	0.0105	0.0451	0.2523
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0106	0.0461	0.0499
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0257	0.139	1
Schistosoma mansoni	hypothetical protein	0.0043	0.0072	0.0078
Plasmodium falciparum	GAF domain-related protein, putative	0.0082	0.031	0.6785
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0451	0.2523
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0257	0.139	1
Echinococcus granulosus	tar DNA binding protein	0.0062	0.0186	0.0386
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0257	0.139	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0093	0.0379	0.0786
Onchocerca volvulus		0.0256	0.1383	0.6969
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0257	0.139	1
Echinococcus multilocularis	expressed conserved protein	0.0098	0.0412	0.0412
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0186	0.0202
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.0186	0.1042
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0105	0.0451	0.9851
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0257	0.139	1
Giardia lamblia	Kinesin-5	0.0106	0.0457	1
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0257	0.139	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.0132	0.0739
Echinococcus multilocularis	sterol regulatory element binding protein	0.0045	0.0082	0.0082
Trichomonas vaginalis	conserved hypothetical protein	0.0257	0.139	1
Brugia malayi	hypothetical protein	0.0321	0.1787	1
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0257	0.139	1
Echinococcus multilocularis	geminin	0.0345	0.1936	0.1936
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.0257	0.139	1
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0257	0.139	1
Entamoeba histolytica	heat shock transcription factor, putative	0.0105	0.0455	0.9961
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0093	0.0379	0.041
Loa Loa (eye worm)	MH2 domain-containing protein	0.0127	0.0588	0.3291
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0175	0.0885	0.6368
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0257	0.139	1
Brugia malayi	HSF-type DNA-binding domain containing protein	0.0105	0.0455	0.2548
Echinococcus granulosus	kinesin family 1	0.0812	0.4822	1
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0455	0.2548
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.0257	0.139	1
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0257	0.139	1
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0257	0.139	1
Schistosoma mansoni	hypothetical protein	0.0345	0.1936	0.2094
Echinococcus multilocularis	kinesin family 1	0.0812	0.4822	0.4822
Loa Loa (eye worm)	transcription factor SMAD2	0.0127	0.0588	0.3291
Schistosoma mansoni	hypothetical protein	0.0707	0.417	0.4513
Schistosoma mansoni	hypothetical protein	0.0038	0.0041	0.0044
Loa Loa (eye worm)	RNA binding protein	0.0062	0.0186	0.1042
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0186	0.0202
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0132	0.0739
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0093	0.0379	0.212
Loa Loa (eye worm)	hypothetical protein	0.0321	0.1787	1
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0257	0.139	1
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0113	0.0505	0.3632
Schistosoma mansoni	kinesin eg-5	0.0106	0.0457	0.0494
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0186	0.0202
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0145	0.0809
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0093	0.0379	0.0379
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0186	0.0202
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0257	0.139	1
Trichomonas vaginalis	conserved hypothetical protein	0.0082	0.031	0.2231
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0257	0.139	1
Mycobacterium ulcerans	putative regulatory protein	0.0082	0.031	0.5
Echinococcus multilocularis	Niemann Pick C1 protein	0.0105	0.0451	0.0451
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0257	0.139	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0093	0.0379	0.212
Brugia malayi	Kinesin motor domain containing protein	0.0106	0.0457	0.2557
Echinococcus granulosus	cAMP and cAMP inhibited cGMP 3'5' cyclic	0.0113	0.0505	0.1047
Echinococcus multilocularis	cAMP and cAMP inhibited cGMP 3',5' cyclic	0.0113	0.0505	0.0505
Echinococcus granulosus	dual 3'5' cyclic AMP and GMP phosphodiesterase	0.0257	0.139	0.2882
Trichomonas vaginalis	cGMP-inhibited 3,5-cyclic phosphodiesterase, putative	0.0257	0.139	1
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0257	0.139	1
Brugia malayi	hypothetical protein	0.0038	0.0041	0.023
Trichomonas vaginalis	cAMP/cGMP cyclic nucleotide phosphodiesterase, putative	0.0257	0.139	1
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0175	0.0885	0.6368
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0029	0.016
Schistosoma mansoni	intracisternal A-particle retropepsin (A02 family)	0.1528	0.9242	1
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0257	0.139	1
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0113	0.0505	0.3632
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0257	0.139	1
Schistosoma mansoni	patched 1	0.0045	0.0082	0.0089
Schistosoma mansoni	camp/cgmp cyclic nucleotide phosphodiesterase	0.0257	0.139	0.1504
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0257	0.139	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.0132	0.0739
Brugia malayi	RNA binding protein	0.0062	0.0186	0.1042
Echinococcus granulosus	geminin	0.0345	0.1936	0.4014
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0029	0.016
Echinococcus multilocularis	protein patched	0.0045	0.0082	0.0082
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.0186	0.1042
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0113	0.0505	0.3632
Brugia malayi	MH2 domain containing protein	0.0127	0.0588	0.3291
Echinococcus multilocularis	Niemann Pick C1 protein	0.0149	0.0728	0.0728
Trichomonas vaginalis	cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative	0.0175	0.0885	0.6368

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.43 nM	Inhibition of HIV-1 protease	ChEMBL.	9925730
Ki (binding)	= 0.43 nM	Inhibition of HIV-1 protease	ChEMBL.	9925730

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 142516