TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 396.541 | Formula: C21H32O5S
H donors: 0 H acceptors: 2 LogP: 4.84 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)[C@@]1(C3)COS(=O)O1)C
InChi: 1S/C21H32O5S/c1-18-8-4-9-19(2,17(22)24-3)15(18)7-10-20-11-14(5-6-16(18)20)21(12-20)13-25-27(23)26-21/h14-16H,4-13H2,1-3H3/t14-,15+,16+,18-,19-,20+,21-,27?/m1/s1
InChiKey: HMFFCRQRLZQTML-WIQNMEAYSA-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

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
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0088	0.0092
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0046	0.0381	0.045
Brugia malayi	beta-lactamase family protein	0.0035	0.0242	0.0191
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.0242	0.0486
Mycobacterium ulcerans	lipase LipD	0.0035	0.0242	0.0281
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0242	0.0281
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0088	0.0092
Echinococcus granulosus	netrin receptor unc 5	0.0046	0.0381	0.0174
Brugia malayi	Protein kinase domain containing protein	0.0046	0.0381	0.0361
Schistosoma mansoni	divalent metal transporter DMT1B	0.0651	0.8196	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0088	0.5
Mycobacterium ulcerans	manganese transport protein MntH	0.0651	0.8196	1
Echinococcus multilocularis	netrin receptor unc 5	0.0046	0.0381	0.0142
Onchocerca volvulus		0.0035	0.0242	0.0191
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0088	0.0092
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0242	0.5
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0046	0.0381	0.0361
Onchocerca volvulus	Protein Malvolio homolog	0.0651	0.8196	1
Mycobacterium leprae	possible membrane transport protein	0.0249	0.3	0.5946
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0242	0.0281
Schistosoma mansoni	hypothetical protein	0.0046	0.0381	0.0174
Mycobacterium ulcerans	divalent cation-transport integral membrane protein	0.0249	0.3	0.3651
Schistosoma mansoni	divalent metal transporter DMT1B	0.0651	0.8196	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0242	0.5
Echinococcus granulosus	divalent metal transporter DMT1B	0.0651	0.8196	1
Toxoplasma gondii	divalent metal transporter, putative	0.0651	0.8196	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0242	0.0281
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0242	0.0191
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0088	0.5
Echinococcus multilocularis	Ankyrin	0.0046	0.0381	0.0142
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.0242	0.0486
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0242	0.0281
Onchocerca volvulus		0.0035	0.0242	0.0191
Brugia malayi	NRAMP-like transporter K11G12.4	0.0651	0.8196	1
Echinococcus granulosus	ankyrin repeat and death domain containing protein	0.0046	0.0381	0.0174
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0242	0.0281
Mycobacterium ulcerans	divalent cation-transport integral membrane protein	0.0249	0.3	0.3651
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0242	0.0281
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0088	0.0092
Loa Loa (eye worm)	hypothetical protein	0.0651	0.8196	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0381	0.045
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0088	0.0092
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0224	0.2686	0.5387
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0242	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0242	0.0281
Schistosoma mansoni	retinoblastoma-binding protein 4 (rbbp4)	0.0046	0.0381	0.0174
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0242	0.5
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0088	0.0092
Onchocerca volvulus		0.0035	0.0242	0.0191
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0242	0.5
Echinococcus multilocularis	divalent metal transporter DMT1B	0.0651	0.8196	0.8151
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0242	0.0281
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0242	0.0316
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0242	0.0281
Echinococcus granulosus	Ankyrin	0.0046	0.0381	0.0174
Schistosoma mansoni	netrin receptor unc5	0.0046	0.0381	0.0174
Schistosoma mansoni	ankyrin 23/unc44	0.0046	0.0381	0.0174
Trichomonas vaginalis	esterase, putative	0.0035	0.0242	0.5
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0242	0.0486
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.0242	0.0486
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0088	0.0092
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0242	0.0281
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0242	0.5
Brugia malayi	Death domain containing protein	0.0046	0.0381	0.0361
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.0242	0.0486
Echinococcus multilocularis	ankyrin repeat and death domain containing protein	0.0046	0.0381	0.0142
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.0242	0.0486
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0242	0.0486
Plasmodium falciparum	transporter, putative	0.0651	0.8196	1
Mycobacterium tuberculosis	Divalent cation-transport integral membrane protein MntH (BRAMP) (MRAMP)	0.0403	0.4986	1
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0242	0.0486
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.0088	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0242	0.0281
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0242	0.0316
Brugia malayi	beta-lactamase	0.0035	0.0242	0.0191
Leishmania major	hypothetical protein, conserved	0.0035	0.0242	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0088	0.0176
Plasmodium vivax	metal transporter, putative	0.0651	0.8196	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0088	0.0092
Loa Loa (eye worm)	hypothetical protein	0.0651	0.8196	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0088	0.0092
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0088	0.0092
Brugia malayi	beta-lactamase family protein	0.0035	0.0242	0.0191
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0381	0.045
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0242	0.0281
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.0242	0.0486
Brugia malayi	Uncoordinated protein 44	0.0046	0.0381	0.0361
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0012	0.5
Echinococcus granulosus	death domain containing protein	0.0046	0.0381	0.0174
Mycobacterium leprae	DIVALENT CATION-TRANSPORT INTEGRAL MEMBRANE PROTEIN MNTH (BRAMP) (MRAMP)	0.0403	0.4986	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0088	0.0092
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0242	0.5
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0242	0.0281
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.0242	0.0486
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0242	0.5
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0012	0.0024
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0088	0.0176
Onchocerca volvulus	Netrin receptor homolog	0.0046	0.0381	0.0361

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)	= 95 %	Cytotoxicity against LPS-stimulated mouse RAW264.7 cells assessed as cell viability at 1 to 25 uM pretreated for 15 mins before LPS challenge measured after 24 hrs by MTT assay	ChEMBL.	21334121
IC50 (functional)	= 17 uM	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced nitric oxide release pretreated for 15 mins before LPS challenge measured after 24 hrs by Griess method	ChEMBL.	21334121

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	21334121

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: CHEMBL1760147

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1527294