Detailed information for compound 1831070

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 420.582 | Formula: C25H40O5
  • H donors: 2 H acceptors: 4 LogP: 4.41 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C(=O)[C@@H]2[C@]1(C)CC[C@H](C2)O)C
  • InChi: 1S/C25H40O5/c1-14(5-8-20(27)30-4)16-6-7-17-21-18(10-12-24(16,17)2)25(3)11-9-15(26)13-19(25)22(28)23(21)29/h14-19,21,23,26,29H,5-13H2,1-4H3/t14-,15-,16-,17+,18+,19-,21+,23+,24-,25-/m1/s1
  • InChiKey: LNVIRIWBYIXDHY-BEIJXPHESA-N  

Network

Hover on a compound node to display the structore

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

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0332 1 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0332 1 0.5
Onchocerca volvulus 0.0023 0 0.5
Echinococcus granulosus mitogen activated protein kinase 0.0332 1 1
Giardia lamblia Kinase, CMGC MAPK 0.0332 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0332 1 1
Onchocerca volvulus 0.0023 0 0.5
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0181 0.5117 0.5
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0181 0.5117 0.5
Onchocerca volvulus 0.0023 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0332 1 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.0181 0.5117 0.5
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0181 0.5117 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.0332 1 1
Onchocerca volvulus 0.0023 0 0.5
Onchocerca volvulus 0.0023 0 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0332 1 1
Onchocerca volvulus 0.0023 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0332 1 1
Onchocerca volvulus 0.0023 0 0.5
Trypanosoma brucei protein kinase, putative 0.0332 1 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0023 0 0.5
Onchocerca volvulus 0.0023 0 0.5
Onchocerca volvulus 0.0023 0 0.5
Onchocerca volvulus 0.0023 0 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0332 1 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.0332 1 1
Onchocerca volvulus 0.0023 0 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0332 1 0.5
Onchocerca volvulus 0.0023 0 0.5
Onchocerca volvulus 0.0023 0 0.5
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0181 0.5117 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0332 1 0.5
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0181 0.5117 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0332 1 0.5
Onchocerca volvulus 0.0023 0 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0332 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0332 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0332 1 1
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0023 0 0.5
Onchocerca volvulus 0.0023 0 0.5
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0181 0.5117 0.5
Onchocerca volvulus 0.0023 0 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.0332 1 1
Onchocerca volvulus 0.0023 0 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0332 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Neuroprotective activity in mouse middle cerebral artery occlusion model assessed as reduction in activated microglial cells in medial periphery of cortical infarct area at 30 mg/kg, ip administered 1 hr prior to onset of ischemia measured after 24 hrs by Iba-1 staining-based microscopic analysis ChEMBL. 24456901
Activity (functional) Neuroprotective activity in ip dosed mouse middle cerebral artery occlusion model assessed as reduction in infarction volume administered 1 hr prior to onset of ischemia measured after 24 hrs by TTC staining-based microscopic analysis ChEMBL. 24456901

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

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.