Detailed information for compound 954212

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 406.943 | Formula: C23H31ClO4
  • H donors: 3 H acceptors: 4 LogP: 7.92 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/C(=C\Cc1c(O)c(Cl)c(c(c1O)C(=O)O)C)/CC/C=C(/CCC=C(C)C)\C
  • InChi: 1S/C23H31ClO4/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-18-21(25)19(23(27)28)17(5)20(24)22(18)26/h8,10,12,25-26H,6-7,9,11,13H2,1-5H3,(H,27,28)/b15-10+,16-12+
  • InChiKey: KRSHXWRHUWEJOO-NCZFFCEISA-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
Schistosoma mansoni mevalonate kinase 0.0149 0.2241 0.6111
Trichomonas vaginalis galactokinase, putative 0.0203 0.3667 1
Wolbachia endosymbiont of Brugia malayi 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0445 1 0.5
Echinococcus multilocularis Mevalonate galactokinase 0.0149 0.2241 0.2653
Mycobacterium tuberculosis Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) 0.0296 0.611 0.7233
Leishmania major galactokinase-like protein 0.0386 0.8447 1
Mycobacterium ulcerans homoserine kinase 0.0149 0.2241 0.2241
Entamoeba histolytica galactokinase, putative 0.0386 0.8447 0.5
Plasmodium falciparum 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative 0.0296 0.611 0.5
Mycobacterium ulcerans hypothetical protein 0.0216 0.3993 0.3993
Trypanosoma brucei mevalonate kinase, putative 0.0149 0.2241 0.4688
Echinococcus granulosus N acetylgalactosamine kinase 0.0203 0.3667 0.4341
Echinococcus granulosus galactokinase 0.0386 0.8447 1
Trypanosoma cruzi mevalonate kinase, putative 0.0149 0.2241 0.2653
Mycobacterium ulcerans 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0445 1 1
Brugia malayi galactokinase family protein 0.0203 0.3667 1
Brugia malayi mevalonate kinase family protein 0.0149 0.2241 0.6111
Trypanosoma cruzi homoserine kinase 0.0149 0.2241 0.2653
Echinococcus granulosus Mevalonate galactokinase 0.0149 0.2241 0.2653
Echinococcus multilocularis N acetylgalactosamine kinase 0.0203 0.3667 0.4341
Trypanosoma brucei galactokinase-like protein, putative 0.0246 0.478 1
Trichomonas vaginalis galactokinase, putative 0.0203 0.3667 1
Trichomonas vaginalis galactokinase, putative 0.0203 0.3667 1
Loa Loa (eye worm) galactokinase 0.0203 0.3667 1
Trypanosoma brucei phosphomevalonate kinase protein, putative 0.0149 0.2241 0.4688
Giardia lamblia Mevalonate kinase 0.0149 0.2241 1
Mycobacterium ulcerans mevalonate kinase, Erg12 0.0149 0.2241 0.2241
Onchocerca volvulus 0.0063 0 0.5
Mycobacterium ulcerans phosphomevalonate kinase 0.0149 0.2241 0.2241
Trypanosoma cruzi galactokinase, putative 0.0386 0.8447 1
Trypanosoma cruzi fucose kinase, putative 0.0086 0.0592 0.0701
Trypanosoma cruzi galactokinase-like protein, putative 0.0323 0.6798 0.8048
Trypanosoma cruzi homoserine kinase 0.0149 0.2241 0.2653
Trypanosoma brucei homoserine kinase 0.0149 0.2241 0.4688
Toxoplasma gondii GHMP kinase, N-terminal domain-containing protein 0.0203 0.3667 1
Trichomonas vaginalis galactokinase, putative 0.0086 0.0592 0.1614
Leishmania major phosphomevalonate kinase protein, putative 0.0149 0.2241 0.2653
Trypanosoma cruzi fucose kinase, putative 0.0086 0.0592 0.0701
Mycobacterium tuberculosis Probable galactokinase GalK (galactose kinase) 0.0386 0.8447 1
Trypanosoma cruzi galactokinase, putative 0.0386 0.8447 1
Trypanosoma cruzi galactokinase, putative 0.0323 0.6798 0.8048
Chlamydia trachomatis 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0359 0.7759 0.5
Echinococcus multilocularis galactokinase 0.0386 0.8447 1
Trichomonas vaginalis galactokinase, putative 0.0203 0.3667 1
Loa Loa (eye worm) hypothetical protein 0.0149 0.2241 0.6111
Mycobacterium ulcerans galactokinase 0.0386 0.8447 0.8447
Plasmodium vivax 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative 0.0296 0.611 0.5
Leishmania major homoserine kinase, putative 0.0149 0.2241 0.2653
Schistosoma mansoni galactokinase 0.0203 0.3667 1
Treponema pallidum hypothetical protein 0.0445 1 1
Mycobacterium tuberculosis Possible D-alpha-D-heptose-7-phosphate kinase HddA 0.0149 0.2241 0.2653
Leishmania major mevalonate kinase, putative 0.0149 0.2241 0.2653

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 19.7 uM Cytotoxicity activity against human MRC5 cells ChEMBL. 25478997
IC50 (functional) = 36.6 uM Cytotoxicity activity against human KB cells ChEMBL. 25478997
MIC (functional) = 1 ug ml-1 Antimicrobial activity against Escherichia coli ATCC 25922 after 24 hrs ChEMBL. 25478997
MIC (functional) = 16 ug ml-1 Antimicrobial activity against Candida albicans ATCC 10231 after 18 hrs ChEMBL. 25478997

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25478997

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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