TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 468.585 | Formula: C27H36N2O5
H donors: 4 H acceptors: 4 LogP: 4.04 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: O=C(OC(C)(C)C)N[C@H]([C@H]([C@@H]1CCC[C@H]1C(=O)NCc1ccccc1)O)Cc1ccc(cc1)O
InChi: 1S/C27H36N2O5/c1-27(2,3)34-26(33)29-23(16-18-12-14-20(30)15-13-18)24(31)21-10-7-11-22(21)25(32)28-17-19-8-5-4-6-9-19/h4-6,8-9,12-15,21-24,30-31H,7,10-11,16-17H2,1-3H3,(H,28,32)(H,29,33)/t21-,22-,23+,24+/m1/s1
InChiKey: FMUKOOMJZFZAGO-LWSSLDFYSA-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 %
Giardia lamblia	DNA-directed RNA polymerase subunit D	Human immunodeficiency virus type 1 protease	99 aa	90 aa	27.8 %
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 %
Trypanosoma brucei	variant surface glycoprotein (VSG), putative	Human immunodeficiency virus type 1 protease	99 aa	80 aa	27.5 %
Mycobacterium leprae	Hypothetical protein	Human immunodeficiency virus type 1 protease	99 aa	86 aa	27.9 %
Echinococcus multilocularis	Chromobox protein 3	Human immunodeficiency virus type 1 protease	99 aa	95 aa	28.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	hydrolase	0.06	0.0872	0.5
Brugia malayi	Angiotensin-converting enzyme family protein	0.072	0.1778	0.3239
Echinococcus granulosus	tyrosine kinase	0.0824	0.2555	0.2555
Onchocerca volvulus	Matrix metalloproteinase homolog	0.1092	0.4577	0.8962
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0824	0.2555	0.2555
Schistosoma mansoni	tyrosine kinase	0.0824	0.2555	0.3255
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0824	0.2555	0.3255
Brugia malayi	Protein kinase domain containing protein	0.0824	0.2555	0.4656
Schistosoma mansoni	intracisternal A-particle retropepsin (A02 family)	0.1528	0.7851	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0824	0.2555	0.4656
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0824	0.2555	0.2555
Loa Loa (eye worm)	matrixin family protein	0.1092	0.4577	0.834
Loa Loa (eye worm)	TK/FER protein kinase	0.0824	0.2555	0.4656
Onchocerca volvulus	Matrilysin homolog	0.0493	0.0064	0.0126
Loa Loa (eye worm)	TK/FER protein kinase	0.0824	0.2555	0.4656
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0824	0.2555	0.2555
Loa Loa (eye worm)	TK protein kinase	0.0824	0.2555	0.4656
Loa Loa (eye worm)	TK/FER protein kinase	0.0824	0.2555	0.4656
Schistosoma mansoni	tyrosine kinase	0.0824	0.2555	0.3255
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.06	0.0872	0.5
Onchocerca volvulus		0.0824	0.2555	0.5003
Echinococcus granulosus	tyrosine protein kinase shark	0.0824	0.2555	0.2555
Loa Loa (eye worm)	TK/FER protein kinase	0.0824	0.2555	0.4656
Brugia malayi	Matrixin family protein	0.0493	0.0064	0.0117
Loa Loa (eye worm)	TK/FER protein kinase	0.0824	0.2555	0.4656
Brugia malayi	Protein kinase domain containing protein	0.0824	0.2555	0.4656
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.06	0.0872	0.1589
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0824	0.2555	0.2555
Onchocerca volvulus		0.0493	0.0064	0.0126
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0824	0.2555	0.2555
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0824	0.2555	0.2555
Schistosoma mansoni	tyrosine kinase	0.0824	0.2555	0.3255
Brugia malayi	SRC-1	0.0824	0.2555	0.4656
Echinococcus granulosus	tyrosine protein kinase Srms	0.0824	0.2555	0.2555
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0824	0.2555	0.2555
Brugia malayi	SH2 domain containing protein	0.0824	0.2555	0.4656
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0824	0.2555	0.2555
Loa Loa (eye worm)	hypothetical protein	0.0824	0.2555	0.4656
Loa Loa (eye worm)	TK/FER protein kinase	0.0824	0.2555	0.4656
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0824	0.2555	0.2555
Loa Loa (eye worm)	TK/ABL protein kinase	0.0824	0.2555	0.4656
Onchocerca volvulus		0.0824	0.2555	0.5003
Onchocerca volvulus	Matrilysin homolog	0.1163	0.5107	1
Onchocerca volvulus		0.0824	0.2555	0.5003
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0824	0.2555	1
Brugia malayi	SH2 domain containing protein	0.0824	0.2555	0.4656
Loa Loa (eye worm)	matrixin family protein	0.1214	0.5488	1
Echinococcus multilocularis	c src tyrosine kinase	0.0824	0.2555	0.2555
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0824	0.2555	0.2555
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0824	0.2555	0.2555
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0824	0.2555	0.2555
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0824	0.2555	0.2555
Schistosoma mansoni	tyrosine kinase	0.0824	0.2555	0.3255
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0824	0.2555	0.2555
Mycobacterium leprae	PROBABLE HYDROLASE	0.06	0.0872	0.5
Loa Loa (eye worm)	hypothetical protein	0.0493	0.0064	0.0117
Loa Loa (eye worm)	SRC-1	0.0824	0.2555	0.4656
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0824	0.2555	0.2555
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0824	0.2555	0.2555
Echinococcus granulosus	tyrosine kinase	0.0824	0.2555	0.2555
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0824	0.2555	0.2555
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0824	0.2555	0.2555
Brugia malayi	Matrixin family protein	0.1214	0.5488	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0824	0.2555	0.2555
Schistosoma mansoni	hypothetical protein	0.0651	0.1253	0.1595
Onchocerca volvulus		0.0824	0.2555	0.5003
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0563	0.0595	0.0757
Brugia malayi	Matrixin family protein	0.0493	0.0064	0.0117
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0824	0.2555	0.2555
Brugia malayi	protein-tyrosine kinase	0.0824	0.2555	0.4656
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0824	0.2555	0.2555
Echinococcus granulosus	tyrosine protein kinase Blk	0.0824	0.2555	0.2555
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0726	0.1821	0.232
Brugia malayi	Matrixin family protein	0.0493	0.0064	0.0117
Brugia malayi	Hemopexin family protein	0.0651	0.1253	0.2283
Echinococcus multilocularis	tyrosine kinase	0.0824	0.2555	0.2555
Brugia malayi	Protein kinase domain containing protein	0.0824	0.2555	0.4656
Echinococcus granulosus	c src tyrosine kinase	0.0824	0.2555	0.2555
Brugia malayi	hypothetical protein	0.0824	0.2555	0.4656
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0824	0.2555	0.2555
Brugia malayi	Tyrosine-protein kinase abl-1	0.0824	0.2555	0.4656
Schistosoma mansoni	tyrosine kinase	0.0824	0.2555	0.3255
Loa Loa (eye worm)	TK/FER protein kinase	0.0824	0.2555	0.4656
Loa Loa (eye worm)	hypothetical protein	0.06	0.0872	0.1589
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0824	0.2555	0.2555
Brugia malayi	Protein kinase domain containing protein	0.0824	0.2555	0.4656
Onchocerca volvulus		0.0651	0.1253	0.2453
Loa Loa (eye worm)	TK/FER protein kinase	0.0824	0.2555	0.4656
Loa Loa (eye worm)	matrix metalloproteinase	0.0493	0.0064	0.0117
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0824	0.2555	0.2555
Loa Loa (eye worm)	hypothetical protein	0.0493	0.0064	0.0117
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0824	0.2555	0.2555
Echinococcus multilocularis	tyrosine protein kinase shark	0.0824	0.2555	0.2555
Loa Loa (eye worm)	TK/FER protein kinase	0.0824	0.2555	0.4656
Schistosoma mansoni	tyrosine kinase	0.0824	0.2555	0.3255
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0824	0.2555	0.2555
Brugia malayi	Protein kinase domain containing protein	0.0824	0.2555	0.4656
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.1813	1	1
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.072	0.1778	0.3239
Brugia malayi	Matrixin family protein	0.0493	0.0064	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0563	0.0595	0.1083
Onchocerca volvulus		0.0824	0.2555	0.5003
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0824	0.2555	0.2555
Onchocerca volvulus		0.0824	0.2555	0.5003
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0824	0.2555	0.2555

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= -6.23	Inhibitory activity against HIV-1 protease.	ChEMBL.	9526559
IC50 (binding)	= -6.2299	Inhibition of HIV-1 protease was determined in vitro	ChEMBL.	7830273
Log IC50 (binding)	= 6.2299	Inhibition of HIV-1 protease was determined in vitro	ChEMBL.	7830273
Log IC50 (binding)	= 6.23	Inhibitory activity against HIV-1 protease.	ChEMBL.	9526559

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: CHEMBL107259

Bibliographic References

2 literature references were 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 177527