Detailed information for compound 999531

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 346.461 | Formula: C21H30O4
  • H donors: 1 H acceptors: 3 LogP: 4.3 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=O)C(=C(C2=O)O)C(C)C)C
  • InChi: 1S/C21H30O4/c1-11(2)14-17(22)15-12(25-6)10-13-20(3,4)8-7-9-21(13,5)16(15)19(24)18(14)23/h11-13,23H,7-10H2,1-6H3/t12-,13+,21+/m1/s1
  • InChiKey: VJMBDMNFDPJFGJ-BHVCSQLQSA-N  

Network

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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

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium leprae conserved hypothetical protein 0.0083 0.1212 0.5
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0083 0.1212 0.0326
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0083 0.1212 1
Brugia malayi beta-lactamase 0.0083 0.1212 0.3416
Trichomonas vaginalis esterase, putative 0.0083 0.1212 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.1212 0.3416
Mycobacterium leprae Probable lipase LipE 0.0083 0.1212 0.5
Mycobacterium tuberculosis Probable lipase LipE 0.0083 0.1212 0.0326
Loa Loa (eye worm) beta-lactamase 0.0083 0.1212 0.3416
Plasmodium vivax hypothetical protein, conserved 0.0083 0.1212 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0648 0.5345
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0648 0.5345
Brugia malayi beta-lactamase family protein 0.0083 0.1212 0.3416
Mycobacterium tuberculosis Conserved protein 0.0083 0.1212 0.0326
Mycobacterium tuberculosis Probable esterase LipL 0.0083 0.1212 0.0326
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0054 0.0648 0.1826
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0083 0.1212 0.0326
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0083 0.1212 1
Trypanosoma cruzi hypothetical protein, conserved 0.0083 0.1212 0.5
Loa Loa (eye worm) hypothetical protein 0.0202 0.3547 1
Leishmania major hypothetical protein, conserved 0.0083 0.1212 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0648 0.5345
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0068 0.0915 0.7553
Onchocerca volvulus 0.0083 0.1212 0.3416
Mycobacterium ulcerans hypothetical protein 0.0083 0.1212 1
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.0915 0.7553
Mycobacterium tuberculosis Probable lipase LipD 0.0083 0.1212 0.0326
Mycobacterium ulcerans lipase LipD 0.0083 0.1212 1
Trichomonas vaginalis D-aminoacylase, putative 0.0083 0.1212 0.5
Mycobacterium tuberculosis Conserved protein 0.0083 0.1212 0.0326
Loa Loa (eye worm) hypothetical protein 0.0083 0.1212 0.3416
Trichomonas vaginalis D-aminoacylase, putative 0.0083 0.1212 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0648 0.5345
Onchocerca volvulus Bile acid receptor homolog 0.0202 0.3547 1
Toxoplasma gondii ABC1 family protein 0.0083 0.1212 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0068 0.0915 0.7553
Loa Loa (eye worm) hypothetical protein 0.0083 0.1212 0.3416
Echinococcus granulosus beta LACTamase domain containing family member 0.0083 0.1212 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0083 0.1212 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.1212 0.3416
Mycobacterium ulcerans esterase/lipase LipP 0.0083 0.1212 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0083 0.1212 0.3416
Loa Loa (eye worm) hypothetical protein 0.0083 0.1212 0.3416
Trypanosoma cruzi hypothetical protein, conserved 0.0083 0.1212 0.5
Onchocerca volvulus 0.0083 0.1212 0.3416
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0083 0.1212 0.0326
Trichomonas vaginalis penicillin-binding protein, putative 0.0083 0.1212 0.5
Brugia malayi beta-lactamase family protein 0.0083 0.1212 0.3416
Echinococcus multilocularis beta LACTamase domain containing family member 0.0083 0.1212 1
Mycobacterium ulcerans beta-lactamase 0.0083 0.1212 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0054 0.0648 0.1826
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.0915 0.7553
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0648 0.5345
Trichomonas vaginalis penicillin-binding protein, putative 0.0083 0.1212 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.1212 0.3416
Mycobacterium tuberculosis Conserved protein 0.0083 0.1212 0.0326
Mycobacterium tuberculosis Probable hydrolase 0.0083 0.1212 0.0326
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0083 0.1212 0.3416
Trichomonas vaginalis D-aminoacylase, putative 0.0083 0.1212 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0648 0.5345
Trypanosoma brucei hypothetical protein, conserved 0.0083 0.1212 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0648 0.5345
Onchocerca volvulus 0.0083 0.1212 0.3416
Brugia malayi ecdysteroid receptor 0.0202 0.3547 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 4.8 ug ml-1 Cytotoxicity against mouse P388 cells ChEMBL. 2778450
ED50 (functional) = 13 ug ml-1 Cytotoxicity against human KB cells ChEMBL. 2778450
IC50 (functional) > 10 ug ml-1 Antileishmanial activity against Leishmania donovani LV82 promastigotes expressing red fluorescent protein after 72 hrs by flow cytometric analysis ChEMBL. 26905523

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Leishmania donovani ChEMBL23 26905523

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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