TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 948.115 | Formula: C48H69N9O11
H donors: 10 H acceptors: 10 LogP: 1.95 Rotable bonds: 33
Rule of 5 violations (Lipinski): 3
SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)OC)Cc1c[nH]c2c1cccc2)NC(=O)C1CCCN1C[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CO)CC(C)C)CC(=O)N)Cc1ccccc1)O)C
InChi: 1S/C48H69N9O11/c1-7-28(4)42(47(66)55-37(48(67)68-6)22-31-24-50-33-17-12-11-16-32(31)33)56-46(65)39-18-13-19-57(39)25-40(60)34(21-30-14-9-8-10-15-30)52-44(63)36(23-41(49)61)54-43(62)35(20-27(2)3)53-45(64)38(26-58)51-29(5)59/h8-12,14-17,24,27-28,34-40,42,50,58,60H,7,13,18-23,25-26H2,1-6H3,(H2,49,61)(H,51,59)(H,52,63)(H,53,64)(H,54,62)(H,55,66)(H,56,65)/t28-,34-,35-,36-,37-,38-,39?,40+,42-/m0/s1
InChiKey: DSMUKWFJDJBLAH-OLHGYSNRSA-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
Trypanosoma brucei	variant surface glycoprotein (VSG), putative	Human immunodeficiency virus type 1 protease	99 aa	80 aa	27.5 %
Giardia lamblia	DNA-directed RNA polymerase subunit D	Human immunodeficiency virus type 1 protease	99 aa	90 aa	27.8 %
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 %
Mycobacterium leprae	Hypothetical protein	Human immunodeficiency virus type 1 protease	99 aa	86 aa	27.9 %
Candida albicans	dethiobiotin synthetase	Human immunodeficiency virus type 1 protease	99 aa	90 aa	22.2 %
Candida albicans	dethiobiotin synthetase	Human immunodeficiency virus type 1 protease	99 aa	90 aa	22.2 %
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
Brugia malayi	Carboxylesterase family protein	0.0179	0.1023	0.1477
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.0184	0.0266
Trypanosoma cruzi	trypanothione reductase, putative	0.0044	0.0123	0.0177
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0101	0.0499	0.1252
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0101	0.0499	0.1252
Brugia malayi	MH2 domain containing protein	0.0139	0.0757	0.1092
Echinococcus multilocularis	neuroligin	0.0179	0.1023	0.1477
Echinococcus granulosus	neuroligin	0.0179	0.1023	0.1477
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0184	0.0266
Schistosoma mansoni	BC026374 protein (S09 family)	0.0179	0.1023	0.1023
Loa Loa (eye worm)	hypothetical protein	0.0179	0.1023	0.1477
Loa Loa (eye worm)	carboxylesterase	0.0179	0.1023	0.1477
Brugia malayi	glutathione reductase	0.0044	0.0123	0.0177
Echinococcus granulosus	acetylcholinesterase	0.1062	0.69	0.9962
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0184	0.0184
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0101	0.0499	0.1252
Entamoeba histolytica	glycylpeptide N-tetradecanoyltransferase, putative	0.1066	0.6927	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0179	0.1023	0.1477
Echinococcus granulosus	acetylcholinesterase	0.1062	0.69	0.9962
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0184	0.0184
Echinococcus multilocularis	para nitrobenzyl esterase	0.0179	0.1023	0.1477
Echinococcus granulosus	thioredoxin glutathione reductase	0.0045	0.0127	0.0183
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0101	0.0499	0.1252
Loa Loa (eye worm)	MH2 domain-containing protein	0.0139	0.0757	0.1092
Loa Loa (eye worm)	transcription factor SMAD2	0.0139	0.0757	0.1092
Loa Loa (eye worm)	hypothetical protein	0.0179	0.1023	0.1477
Brugia malayi	Choline O-acetyltransferase	0.0173	0.0977	0.1411
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0179	0.1023	0.1023
Mycobacterium tuberculosis	Probable oxidoreductase	0.0112	0.0574	0.1501
Mycobacterium tuberculosis	Probable reductase	0.0101	0.0499	0.1252
Brugia malayi	Choline O-acetyltransferase	0.0173	0.0977	0.1411
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0184	0.0184
Loa Loa (eye worm)	hypothetical protein	0.1062	0.69	0.9962
Echinococcus granulosus	para nitrobenzyl esterase	0.0179	0.1023	0.1477
Schistosoma mansoni	choline o-acyltransferase	0.0173	0.0977	0.0977
Brugia malayi	Carboxylesterase family protein	0.1062	0.69	0.9962
Onchocerca volvulus		0.0179	0.1023	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0179	0.1023	0.1023
Onchocerca volvulus		0.0179	0.1023	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0184	0.0266
Loa Loa (eye worm)	acetylcholinesterase 1	0.1062	0.69	0.9962
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.0184	0.0266
Trypanosoma cruzi	N-myristoyl transferase, putative	0.1066	0.6927	1
Loa Loa (eye worm)	hypothetical protein	0.0179	0.1023	0.1477
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0179	0.1023	0.2993
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0179	0.1023	0.2993
Schistosoma mansoni	acetylcholinesterase	0.0179	0.1023	0.1023
Mycobacterium tuberculosis	Probable dehydrogenase	0.0101	0.0499	0.1252
Schistosoma mansoni	gliotactin	0.0179	0.1023	0.1023
Loa Loa (eye worm)	hypothetical protein	0.0179	0.1023	0.1477
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0179	0.1023	0.2993
Trichomonas vaginalis	N-myristoyl transferase, putative	0.1066	0.6927	1
Leishmania major	trypanothione reductase	0.0044	0.0123	0.0177
Loa Loa (eye worm)	hypothetical protein	0.1062	0.69	0.9962
Loa Loa (eye worm)	choline O-acetyltransferase	0.0173	0.0977	0.1411
Brugia malayi	Carboxylesterase family protein	0.1062	0.69	0.9962
Plasmodium vivax	glycylpeptide N-tetradecanoyltransferase, putative	0.1066	0.6927	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0112	0.0574	0.1501
Onchocerca volvulus		0.0179	0.1023	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0184	0.0266
Echinococcus multilocularis	acetylcholinesterase	0.1062	0.69	0.9962
Brugia malayi	Thioredoxin reductase	0.0044	0.0123	0.0177
Plasmodium falciparum	glycylpeptide N-tetradecanoyltransferase	0.1066	0.6927	1
Loa Loa (eye worm)	hypothetical protein	0.0173	0.0977	0.1411
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0112	0.0574	1
Echinococcus granulosus	carboxylesterase 5A	0.1062	0.69	0.9962
Onchocerca volvulus		0.0179	0.1023	1
Trypanosoma brucei	N-myristoyl transferase, putative	0.1066	0.6927	1
Brugia malayi	hypothetical protein	0.0179	0.1023	0.1477
Schistosoma mansoni	family A2 unassigned peptidase (A02 family)	0.0278	0.1678	0.1678
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0112	0.0574	0.1501
Mycobacterium tuberculosis	Possible exported protein	0.0496	0.3133	1
Loa Loa (eye worm)	hypothetical protein	0.0179	0.1023	0.1477
Loa Loa (eye worm)	carboxylesterase	0.0179	0.1023	0.1477
Brugia malayi	N-myristoyltransferase 2	0.1066	0.6927	1
Loa Loa (eye worm)	thioredoxin reductase	0.0044	0.0123	0.0177
Echinococcus multilocularis	choline O acetyltransferase	0.0173	0.0977	0.1411
Mycobacterium ulcerans	carboxylesterase, LipT	0.0179	0.1023	0.5
Brugia malayi	Carboxylesterase family protein	0.0179	0.1023	0.1477
Echinococcus granulosus	BC026374 protein S09 family	0.0179	0.1023	0.1477
Loa Loa (eye worm)	N-myristoyltransferase 2	0.1066	0.6927	1
Leishmania major	N-myristoyl transferase, putative	0.1066	0.6927	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0045	0.0127	0.0183
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0179	0.1023	0.1477
Echinococcus multilocularis	carboxylesterase 5A	0.1062	0.69	0.9962
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0179	0.1023	0.1477
Echinococcus granulosus	choline O acetyltransferase	0.0173	0.0977	0.1411
Loa Loa (eye worm)	hypothetical protein	0.0179	0.1023	0.1477
Loa Loa (eye worm)	glutathione reductase	0.0044	0.0123	0.0177
Trypanosoma brucei	trypanothione reductase	0.0044	0.0123	0.0177
Giardia lamblia	CDC72	0.1066	0.6927	0.5
Brugia malayi	Carboxylesterase family protein	0.0179	0.1023	0.1477
Loa Loa (eye worm)	carboxylesterase	0.1062	0.69	0.9962
Brugia malayi	Carboxylesterase family protein	0.0179	0.1023	0.1477
Trypanosoma brucei	N-myristoyltransferase	0.1066	0.6927	1
Trypanosoma cruzi	N-myristoyl transferase, putative	0.1066	0.6927	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0179	0.1023	0.1023
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1062	0.69	0.69
Onchocerca volvulus		0.0179	0.1023	1
Loa Loa (eye worm)	hypothetical protein	0.0179	0.1023	0.1477
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0184	0.0266
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0179	0.1023	0.1023
Echinococcus multilocularis	acetylcholinesterase	0.1062	0.69	0.9962
Echinococcus multilocularis	glycylpeptide N tetradecanoyltransferase	0.1066	0.6927	1
Echinococcus granulosus	glycylpeptide N tetradecanoyltransferase	0.1066	0.6927	1
Schistosoma mansoni	N-myristoyltransferase	0.1066	0.6927	0.6927
Trichomonas vaginalis	N-myristoyl transferase, putative	0.0701	0.4492	0.5876
Toxoplasma gondii	thioredoxin reductase	0.0044	0.0123	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 3.6 nM	Binding affinity to HIV protease	ChEMBL.	1433192

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: CHEMBL3349477

Bibliographic References

No literature references available for this target.

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Detailed information for compound 938069