TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 388.54 | Formula: C24H36O4
H donors: 2 H acceptors: 4 LogP: 4.77 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@@]1(C)CCC[C@]2([C@@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@H]1CC(=O)C(=C2)CC(=O)O)C)C
InChi: 1S/C24H36O4/c1-22(14-25)8-4-9-24(3)19(22)7-10-23(2)17-13-18(26)16(12-21(27)28)11-15(17)5-6-20(23)24/h11,15,17,19-20,25H,4-10,12-14H2,1-3H3,(H,27,28)/t15-,17-,19-,20+,22-,23+,24+/m1/s1
InChiKey: CHJONXUANHYMAN-AVPWELETSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	survival motor neuron protein	0.0056	0.0476	0.0672
Echinococcus granulosus	sterol regulatory element binding protein	0.0049	0.0401	0.0566
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0666	0.7088	1
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0666	0.7088	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.017	0.024
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0113	0.1103	1
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0049	0.0401	0.0566
Loa Loa (eye worm)	hypothetical protein	0.0027	0.017	0.024
Loa Loa (eye worm)	hypothetical protein	0.002	0.0095	0.0134
Schistosoma mansoni	patched 1	0.0049	0.0401	0.0566
Loa Loa (eye worm)	hypothetical protein	0.002	0.0095	0.0134
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.017	0.024
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0027	0.017	0.0107
Schistosoma mansoni	hypothetical protein	0.0047	0.0382	0.0539
Echinococcus multilocularis	expressed conserved protein	0.0107	0.1029	0.1029
Echinococcus granulosus	dihydrofolate reductase	0.0666	0.7088	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.017	0.0107
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0255	0.2632	1
Brugia malayi	CHE-14 protein	0.0049	0.0401	0.0566
Schistosoma mansoni	hypothetical protein	0.01	0.0962	0.1358
Schistosoma mansoni	hypothetical protein	0.0056	0.0476	0.0672
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0027	0.017	0.0124
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0027	0.017	0.0107
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0255	0.2632	1
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0666	0.7088	1
Echinococcus multilocularis	protein dispatched 1	0.0056	0.0476	0.0476
Schistosoma mansoni	hypothetical protein	0.0047	0.0382	0.0539
Echinococcus multilocularis	sterol regulatory element binding protein	0.0049	0.0401	0.0401
Onchocerca volvulus		0.0027	0.017	0.3568
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.017	0.0107
Schistosoma mansoni	hypothetical protein	0.0047	0.0382	0.0539
Loa Loa (eye worm)	dihydrofolate reductase	0.0666	0.7088	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0095	0.0134
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0027	0.017	0.0124
Echinococcus multilocularis	dihydrofolate reductase	0.0666	0.7088	0.7088
Brugia malayi	hypothetical protein	0.0273	0.2827	0.3988
Echinococcus granulosus	survival motor neuron protein 1	0.0273	0.2827	0.3988
Echinococcus multilocularis	Niemann Pick C1 protein	0.0113	0.1103	0.1103
Chlamydia trachomatis	dihydrofolate reductase	0.0666	0.7088	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0162	0.1631	0.2301
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.017	0.024
Echinococcus granulosus	Niemann Pick C1 protein	0.0113	0.1103	0.1556
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0115	0.1122	0.1583
Loa Loa (eye worm)	hypothetical protein	0.006	0.052	0.0734
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0255	0.2632	1
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0255	0.2632	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.017	0.024
Schistosoma mansoni	hypothetical protein	0.0047	0.0382	0.0539
Trichomonas vaginalis	conserved hypothetical protein	0.0049	0.0401	0.5
Echinococcus granulosus	expressed conserved protein	0.0107	0.1029	0.1451
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0027	0.017	0.0107
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0027	0.017	0.0107
Mycobacterium ulcerans	hypothetical protein	0.0027	0.017	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0113	0.1103	0.1556
Brugia malayi	Niemann-Pick C1 protein precursor	0.0113	0.1103	0.1556
Onchocerca volvulus		0.0056	0.0476	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0401	0.0566
Loa Loa (eye worm)	hypothetical protein	0.0273	0.2827	0.3988
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0056	0.0476	0.0672
Brugia malayi	dihydrofolate reductase family protein	0.0666	0.7088	1
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0255	0.2632	0.5
Brugia malayi	Dihydrofolate reductase	0.0666	0.7088	1
Schistosoma mansoni	dihydrofolate reductase	0.0666	0.7088	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.0095	0.0017
Loa Loa (eye worm)	hypothetical protein	0.002	0.0095	0.0134
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.017	0.024
Loa Loa (eye worm)	hypothetical protein	0.002	0.0095	0.0134
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.017	0.0107
Echinococcus multilocularis	protein patched	0.0049	0.0401	0.0401
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0255	0.2632	0.5
Echinococcus multilocularis	survival motor neuron protein 1	0.0273	0.2827	0.2827
Echinococcus granulosus	Protein patched homolog 1	0.0049	0.0401	0.0566
Echinococcus multilocularis	Niemann Pick C1 protein	0.0162	0.1631	0.1631

Activities

No activities found for this compound.

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: CHEMBL522561

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 1017847