TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 731.014 | Formula: C49H62O5
H donors: 2 H acceptors: 4 LogP: 12.36 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@]2([C@@H]1[C@@H](CC2)C(=C)C)COC(c1ccccc1)(c1ccccc1)c1ccccc1)C)C(C(=O)O)(C)C
InChi: 1S/C49H62O5/c1-33(2)37-25-28-48(32-54-49(34-17-11-8-12-18-34,35-19-13-9-14-20-35)36-21-15-10-16-22-36)30-29-46(6)38(42(37)48)23-24-40-45(5,31-41(50)51)39(26-27-47(40,46)7)44(3,4)43(52)53/h8-22,37-40,42H,1,23-32H2,2-7H3,(H,50,51)(H,52,53)/t37-,38+,39-,40+,42+,45-,46+,47+,48+/m0/s1
InChiKey: QGOYMERPQDWYMI-PSZMUPATSA-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
Oryctolagus cuniculus	Glycogen phosphorylase, muscle form	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	carbohydrate phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Echinococcus multilocularis	Glycosyl transferase, family 35	Get druggable targets OG5_126999	All targets in OG5_126999
Schistosoma mansoni	glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Schistosoma japonicum	ko:K00688 starch phosphorylase [EC2.4.1.1], putative	Get druggable targets OG5_126999	All targets in OG5_126999
Trichomonas vaginalis	glycogen phosphorylase, putative	Get druggable targets OG5_126999	All targets in OG5_126999
Candida albicans	hypothetical protein	Get druggable targets OG5_126999	All targets in OG5_126999
Echinococcus granulosus	glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Trichomonas vaginalis	glycogen phosphorylase, putative	Get druggable targets OG5_126999	All targets in OG5_126999
Cryptosporidium hominis	glycogen phosphorylase 1	Get druggable targets OG5_126999	All targets in OG5_126999
Neospora caninum	hypothetical protein	Get druggable targets OG5_126999	All targets in OG5_126999
Schistosoma japonicum	ko:K00688 starch phosphorylase [EC2.4.1.1], putative	Get druggable targets OG5_126999	All targets in OG5_126999
Echinococcus multilocularis	glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Schistosoma mansoni	glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Entamoeba histolytica	glycogen phosphorylase, putative	Get druggable targets OG5_126999	All targets in OG5_126999
Echinococcus granulosus	Glycosyl transferase family 35	Get druggable targets OG5_126999	All targets in OG5_126999
Giardia lamblia	Glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Entamoeba histolytica	glycogen phosphorylase, putative	Get druggable targets OG5_126999	All targets in OG5_126999
Echinococcus multilocularis	glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Loa Loa (eye worm)	glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Onchocerca volvulus	Glycogen phosphorylase homolog	Get druggable targets OG5_126999	All targets in OG5_126999
Chlamydia trachomatis	glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Cryptosporidium parvum	glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Schistosoma japonicum	Glycogen phosphorylase, brain form, putative	Get druggable targets OG5_126999	All targets in OG5_126999
Candida albicans	glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999
Echinococcus granulosus	glycogen phosphorylase	Get druggable targets OG5_126999	All targets in OG5_126999

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus		Glycogen phosphorylase, muscle form	843 aa	840 aa	70.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	cathepsin F (C01 family)	0.0023	0.0076	0.0076
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0129	0.1626	1
Echinococcus granulosus	long chain fatty acid transport protein 4	0.0213	0.2837	0.2837
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0034	0.0239	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0034	0.0239	0.1458
Echinococcus multilocularis	muscleblind protein 1	0.0153	0.1965	0.1965
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0129	0.1626	1
Onchocerca volvulus	Cathepsin F homolog	0.0034	0.0239	0.1042
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0129	0.1626	1
Entamoeba histolytica	cysteine proteinase, putative	0.0034	0.0239	0.1458
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0034	0.0239	0.1458
Loa Loa (eye worm)	fibroinase	0.0034	0.0239	0.057
Entamoeba histolytica	glycogen phosphorylase, putative	0.013	0.1642	1
Brugia malayi	Cathepsin L-like precursor	0.0023	0.0076	0.0259
Trypanosoma cruzi	cysteine peptidase, putative	0.0129	0.1626	0.5731
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.0239	0.1458
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0239	0.057
Loa Loa (eye worm)	cysteine protease	0.0034	0.0239	0.057
Echinococcus granulosus	cathepsin l1	0.0034	0.0239	0.0239
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0129	0.1626	1
Onchocerca volvulus		0.0034	0.0239	0.1042
Echinococcus granulosus	cathepsin l1	0.0023	0.0076	0.0076
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0034	0.0239	0.0239
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.0239	0.1458
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0034	0.0239	0.1458
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.0239	0.1458
Entamoeba histolytica	glycogen phosphorylase, putative	0.0056	0.0566	0.3445
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0034	0.0239	0.1458
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0076	0.0464
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0118	0.1463	0.5156
Giardia lamblia	Glycogen phosphorylase	0.013	0.1642	0.5
Entamoeba histolytica	cysteine protease, putative	0.0034	0.0239	0.1458
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.0239	0.1458
Loa Loa (eye worm)	hypothetical protein	0.0153	0.1965	0.6604
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0129	0.1626	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0034	0.0239	0.0843
Onchocerca volvulus		0.0034	0.0239	0.1042
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.0239	0.1458
Echinococcus multilocularis	glycogen phosphorylase	0.013	0.1642	0.1642
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0034	0.0239	0.0239
Loa Loa (eye worm)	hypothetical protein	0.0153	0.1965	0.6604
Echinococcus granulosus	glycogen phosphorylase	0.013	0.1642	0.1642
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0034	0.0239	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0061	0.0633	0.154
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD6 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.021	0.2797	1
Onchocerca volvulus		0.0034	0.0239	0.1042
Onchocerca volvulus	Cathepsin L homolog	0.0034	0.0239	0.1042
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0034	0.0239	0.1458
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0023	0.0076	0.0259
Brugia malayi	Papain family cysteine protease containing protein	0.0034	0.0239	0.0815
Trypanosoma cruzi	major cysteine proteinase, putative	0.0102	0.1224	0.4313
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.0239	0.1458
Schistosoma mansoni	cathepsin F (C01 family)	0.0034	0.0239	0.0239
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0034	0.0239	0.0239
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.0239	0.1458
Leishmania major	fatty acid transporter protein-like protein	0.021	0.2797	1
Brugia malayi	Cathepsin L-like precursor	0.0034	0.0239	0.0815
Loa Loa (eye worm)	glycogen phosphorylase	0.013	0.1642	0.5472
Onchocerca volvulus		0.0034	0.0239	0.1042
Brugia malayi	Cathepsin L-like precursor	0.0023	0.0076	0.0259
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0129	0.1626	1
Onchocerca volvulus		0.0034	0.0239	0.1042
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0076	0.0464
Trypanosoma cruzi	cruzipain precursor, putative	0.0129	0.1626	0.5731
Brugia malayi	Cathepsin L-like precursor	0.0034	0.0239	0.0815
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0034	0.0239	0.1458
Onchocerca volvulus		0.0034	0.0239	0.1042
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0034	0.0239	1
Echinococcus multilocularis	cysteine protease	0.0034	0.0239	0.0239
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0129	0.1626	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.0239	0.1458
Mycobacterium leprae	possible long-chain acyl-CoA synthase	0.021	0.2797	0.5
Echinococcus multilocularis	cysteine protease	0.0034	0.0239	0.0239
Echinococcus multilocularis	Glycosyl transferase, family 35	0.013	0.1642	0.1642
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0129	0.1626	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.0239	0.1458
Brugia malayi	Cathepsin L-like precursor	0.0034	0.0239	0.0815
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.0239	0.1458
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0129	0.1626	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0034	0.0239	0.057
Onchocerca volvulus	Glycogen phosphorylase homolog	0.013	0.1642	1
Onchocerca volvulus	Cathepsin L homolog	0.0034	0.0239	0.1042
Brugia malayi	Muscleblind-like protein	0.0153	0.1965	0.6692
Trichomonas vaginalis	glycogen phosphorylase, putative	0.013	0.1642	1
Schistosoma mansoni	FFA transport protein	0.0213	0.2837	0.2837
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0034	0.0239	0.1458
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.0633	0.0285
Plasmodium vivax	vivapain-2	0.0034	0.0239	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0034	0.0239	0.0239
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0219	0.2937	1
Leishmania major	cathepsin L-like protease	0.0129	0.1626	0.5423
Chlamydia trachomatis	glycogen phosphorylase	0.013	0.1642	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0129	0.1626	0.5731
Onchocerca volvulus		0.0034	0.0239	0.1042
Echinococcus granulosus	glycogen phosphorylase	0.013	0.1642	0.1642
Schistosoma mansoni	glycogen phosphorylase	0.013	0.1642	0.1642
Brugia malayi	AMP-binding enzyme family protein	0.0219	0.2937	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0034	0.0239	0.0239
Echinococcus multilocularis	glycogen phosphorylase	0.013	0.1642	0.1642
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0061	0.0633	0.0303
Brugia malayi	Cathepsin L-like precursor	0.0034	0.0239	0.0815
Mycobacterium ulcerans	long-chain-acyl-CoA synthetase	0.0219	0.2937	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.0633	0.0633
Echinococcus multilocularis	microtubule associated protein 2	0.0705	1	1
Trypanosoma cruzi	fatty acid transporter protein-like, putative	0.0213	0.2837	1
Echinococcus multilocularis	muscleblind protein	0.0153	0.1965	0.1965
Echinococcus multilocularis	long chain fatty acid transport protein 4	0.0213	0.2837	0.2837
Plasmodium vivax	vivapain-2	0.0034	0.0239	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0034	0.0239	0.1458
Entamoeba histolytica	cysteine proteinase, putative	0.0034	0.0239	0.1458
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0034	0.0239	0.1458
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.0239	0.1458
Schistosoma mansoni	glycogen phosphorylase	0.0056	0.0566	0.0566
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.0239	0.1458
Echinococcus granulosus	Glycosyl transferase family 35	0.013	0.1642	0.1642
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.0239	0.1458
Schistosoma mansoni	cathepsin F (C01 family)	0.0034	0.0239	0.0239
Loa Loa (eye worm)	ctsf protein	0.0034	0.0239	0.057
Trichomonas vaginalis	glycogen phosphorylase, putative	0.013	0.1642	1
Brugia malayi	Cathepsin L-like precursor	0.0034	0.0239	0.0815
Brugia malayi	Cathepsin L-like precursor	0.0034	0.0239	0.0815
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0034	0.0239	0.057
Echinococcus multilocularis	cathepsin L cysteine protease	0.0034	0.0239	0.0239
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0129	0.1626	1
Echinococcus granulosus	muscleblind protein	0.0153	0.1965	0.1965
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0129	0.1626	1
Leishmania major	cathepsin L-like protease	0.0129	0.1626	0.5423
Brugia malayi	carbohydrate phosphorylase	0.013	0.1642	0.559
Entamoeba histolytica	glycogenphosphorylase, putative	0.0056	0.0566	0.3445
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.0633	0.0285
Schistosoma mansoni	glycogen phosphorylase	0.013	0.1642	0.1642
Entamoeba histolytica	glycogen phosphorylase, putative	0.013	0.1642	1
Leishmania major	cathepsin L-like protease	0.0129	0.1626	0.5423
Brugia malayi	cathepsin L-like precursor	0.0023	0.0076	0.0259
Entamoeba histolytica	glycogen phosphorylase, putative	0.0056	0.0566	0.3445
Trypanosoma cruzi	cysteine peptidase, putative	0.0129	0.1626	0.5731
Schistosoma mansoni	microtubule-associated protein tau	0.0705	1	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0061	0.0633	0.0633
Entamoeba histolytica	cysteine proteinase, putative	0.0023	0.0076	0.0464
Trypanosoma cruzi	fatty acid transporter protein-like, putative	0.0213	0.2837	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0034	0.0239	0.1458
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.0239	0.1458
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.0633	0.0633
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0061	0.0633	0.0633
Toxoplasma gondii	aldehyde dehydrogenase	0.0061	0.0633	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.0633	0.0285
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0034	0.0239	0.1458

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.21 uM	Inhibition of rabbit muscle glycogen phosphorylase a	ChEMBL.	21123066
IC50 (functional)	= 6.75 uM	Cytotoxicity against human PC3 cells after 48 hrs by MTT assay	ChEMBL.	21123066
IC50 (functional)	= 136.1 uM	Cytotoxicity against human A549 cells after 48 hrs by MTT assay	ChEMBL.	21123066
IC50 (functional)	= 559.6 uM	Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay	ChEMBL.	21123066

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21123066

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: CHEMBL1644919

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 1463292