Detailed information for compound 1859224

Basic information

Technical information
  • TDR Targets ID: 1859224
  • Name: 2-[[(10R,13S,17R)-17-acetyl-17-acetyloxy-10,1 3-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro -1H-cyclopenta[a]phenanthren-3-ylidene]amino] oxyacetic acid
  • MW: 445.549 | Formula: C25H35NO6
  • H donors: 1 H acceptors: 4 LogP: 3.62 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CO/N=C/1\CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(OC(=O)C)C(=O)C)C)C
  • InChi: 1S/C25H35NO6/c1-15(27)25(32-16(2)28)12-9-21-19-6-5-17-13-18(26-31-14-22(29)30)7-10-23(17,3)20(19)8-11-24(21,25)4/h13,19-21H,5-12,14H2,1-4H3,(H,29,30)/b26-18+/t19?,20?,21?,23-,24-,25-/m0/s1
  • InChiKey: NIJDYRWVCFKWIL-QMOZPQBTSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[(10R,13S,17R)-17-acetoxy-17-acetyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
  • 2-[[(10R,13S,17R)-17-acetyloxy-17-ethanoyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyethanoic acid
  • STOCK1N-28423

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens synuclein, alpha (non A4 component of amyloid precursor) Starlite/ChEMBL No references

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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis microtubule associated protein 2 0.0679 0.1124 0.1124
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0001 0.0009
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0001 1
Schistosoma mansoni hypothetical protein 0.0047 0.002 0.002
Schistosoma mansoni survival motor neuron protein 0.0047 0.002 0.002
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0001 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0001 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0001 1
Brugia malayi hypothetical protein 0.0233 0.0344 1
Loa Loa (eye worm) inositol-1 0.0036 0.0001 0.0029
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0001 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0001 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0001 1
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0001 0.0001
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0001 0.5
Plasmodium vivax casein kinase II beta chain, putative 0.0036 0 0.5
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0001 1
Echinococcus granulosus survival motor neuron protein 1 0.0233 0.0344 0.3061
Plasmodium falciparum casein kinase II beta chain 0.0036 0 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.002 0.0594
Giardia lamblia Casein kinase II beta chain 0.0036 0 0.5
Plasmodium falciparum casein kinase II beta chain 0.0036 0 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0679 0.1124 0.1124
Schistosoma mansoni notum 0.5754 1 1
Schistosoma mansoni inositol monophosphatase 0.0036 0.0001 0.0001
Echinococcus multilocularis survival motor neuron protein 1 0.0233 0.0344 0.0344
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0001 1
Onchocerca volvulus 0.0047 0.002 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0001 1
Schistosoma mansoni inositol monophosphatase 0.0036 0.0001 0.0001
Plasmodium vivax casein kinase II beta chain, putative 0.0036 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0233 0.0344 1
Brugia malayi Inositol-1 0.0036 0.0001 0.0029
Echinococcus granulosus microtubule associated protein 2 0.0679 0.1124 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.6964 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 7.3621 uM PUBCHEM_BIOASSAY: qHTS of small molecules that selectively kill Giardia lamblia: Hit Validation in HepG2 cytotox. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540272] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Giardia lamblia

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

Bibliographic References

No literature references available for this target.

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