Detailed information for compound 993841

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 388.454 | Formula: C22H28O6
  • H donors: 3 H acceptors: 5 LogP: 4.22 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@@H](c1cc(=O)oc2c1c(O)c(C(=O)CC(C)C)c(c2CC=C(C)C)O)O
  • InChi: 1S/C22H28O6/c1-6-15(23)14-10-17(25)28-22-13(8-7-11(2)3)20(26)19(21(27)18(14)22)16(24)9-12(4)5/h7,10,12,15,23,26-27H,6,8-9H2,1-5H3/t15-/m0/s1
  • InChiKey: BTFZDVPXMARYML-HNNXBMFYSA-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 DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0141 0.4948 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.1546 0.2185
Echinococcus granulosus dna polymerase eta 0.0021 0.0258 0.01
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0019 0.02 0.0002
Mycobacterium ulcerans esterase/lipase LipP 0.0042 0.1099 0.206
Echinococcus granulosus thioredoxin glutathione reductase 0.0056 0.1617 0.239
Plasmodium vivax thioredoxin reductase, putative 0.0056 0.1617 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0021 0.0258 0.006
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0127 0.4396 0.4282
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0035 0.0796 0.1006
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0258 0.0551
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0.1099 0.68
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0258 0.0551
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.02 0.0002
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0019 0.02 0.0006
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0035 0.0796 0.1366
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0127 0.4396 0.4282
Trichomonas vaginalis esterase, putative 0.0042 0.1099 0.206
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0019 0.02 0.0002
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0035 0.0796 0.1366
Toxoplasma gondii isocitrate dehydrogenase 0.0035 0.0796 0.4207
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0127 0.4396 0.4282
Echinococcus multilocularis isocitrate dehydrogenase 0.0035 0.0796 0.1006
Leishmania major DNA polymerase eta, putative 0.0021 0.0258 0.0135
Mycobacterium tuberculosis Probable reductase 0.0127 0.4396 0.4282
Plasmodium falciparum glutathione reductase 0.0056 0.1617 1
Brugia malayi isocitrate dehydrogenase 0.0035 0.0796 0.4922
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0021 0.0258 0.0096
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0258 0.0551
Loa Loa (eye worm) hypothetical protein 0.0042 0.1099 0.6351
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0258 0.0135
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0035 0.0796 0.1006
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0021 0.0258 0.0135
Trypanosoma brucei hypothetical protein, conserved 0.0042 0.1099 0.2395
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0019 0.02 0.0002
Mycobacterium ulcerans DNA polymerase IV 0.0021 0.0258 0.0135
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0019 0.02 0.0002
Trypanosoma brucei guanine deaminase, putative 0.0132 0.457 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0021 0.0258 0.0135
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0258 0.0135
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.1546 0.2271
Entamoeba histolytica deoxycytidyl transferase, putative 0.0021 0.0258 0.0135
Echinococcus granulosus geminin 0.0172 0.6133 1
Schistosoma mansoni hypothetical protein 0.0172 0.6133 0.9623
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0054 0.1546 0.9501
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0141 0.4948 0.4846
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0258 0.0551
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0056 0.1617 0.1447
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.02 0.0002
Trypanosoma cruzi trypanothione reductase, putative 0.0019 0.02 0.0002
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.1099 0.206
Mycobacterium ulcerans DNA polymerase IV 0.0021 0.0258 0.0135
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0019 0.02 0.0006
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.0258 0.1594
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0035 0.0796 0.1006
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0127 0.4396 0.8837
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0258 0.0551
Echinococcus multilocularis thioredoxin glutathione reductase 0.0056 0.1617 0.239
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0258 0.0135
Mycobacterium tuberculosis Probable lipase LipE 0.0042 0.1099 0.0919
Schistosoma mansoni terminal deoxycytidyl transferase 0.0021 0.0258 0.0096
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0042 0.1099 0.0919
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.1099 0.206
Trichomonas vaginalis protein ssnA, putative 0.0132 0.457 1
Trypanosoma brucei guanine deaminase, putative 0.0132 0.457 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.1099 0.6351
Mycobacterium tuberculosis Conserved protein 0.0042 0.1099 0.0919
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.1546 0.2271
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0035 0.0796 0.0609
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0019 0.02 0.0001
Plasmodium vivax glutathione reductase, putative 0.0056 0.1617 1
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.0258 0.0551
Trypanosoma brucei dihydroorotase, putative 0.0019 0.0199 0.0421
Onchocerca volvulus 0.0042 0.1099 0.5
Brugia malayi glutathione reductase 0.0056 0.1617 1
Brugia malayi beta-lactamase family protein 0.0042 0.1099 0.68
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.1099 0.206
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.0258 0.0551
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.1546 0.2185
Mycobacterium leprae Probable lipase LipE 0.0042 0.1099 0.1897
Leishmania major trypanothione reductase 0.0056 0.1617 0.3244
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0127 0.4396 0.4282
Leishmania major DNA polymerase kappa, putative 0.0021 0.0258 0.0135
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0019 0.02 1
Loa Loa (eye worm) beta-lactamase 0.0042 0.1099 0.6351
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0258 0.0551
Trichomonas vaginalis glutathione reductase, putative 0.0019 0.02 0.0002
Toxoplasma gondii ABC1 family protein 0.0042 0.1099 0.6349
Mycobacterium tuberculosis Conserved protein 0.0042 0.1099 0.0919
Schistosoma mansoni DNA polymerase eta 0.0021 0.0258 0.0096
Mycobacterium tuberculosis Probable esterase LipL 0.0042 0.1099 0.0919
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0019 0.02 0.0002
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0019 0.02 0.0002
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0021 0.0258 0.01
Trichomonas vaginalis guanine deaminase, putative 0.0132 0.457 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0035 0.0796 0.1366
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0019 0.02 0.1234
Trypanosoma cruzi DNA polymerase eta, putative 0.0021 0.0258 0.0135
Echinococcus multilocularis dna polymerase kappa 0.0021 0.0258 0.01
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0035 0.0796 0.173
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.0258 0.0551
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0035 0.0796 0.1006
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0019 0.02 0.0001
Loa Loa (eye worm) hypothetical protein 0.0042 0.1099 0.6351
Trichomonas vaginalis mercuric reductase, putative 0.0019 0.02 0.0002
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.1099 0.206
Brugia malayi Isocitrate dehydrogenase 0.0035 0.0796 0.4922
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0021 0.0258 0.01
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0019 0.02 0.0002
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0019 0.02 1
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.0258 0.1594
Loa Loa (eye worm) isocitrate dehydrogenase 0.0035 0.0796 0.4211
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0035 0.0796 0.1006
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.02 0.0002
Entamoeba histolytica guanine deaminase, putative 0.0132 0.457 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.02 0.0002
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.1099 0.206
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.1099 0.1461
Trichomonas vaginalis protein ssnA, putative 0.0132 0.457 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0258 0.0135
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0035 0.0796 0.4211
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0054 0.1546 0.9562
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0141 0.4948 0.4846
Mycobacterium tuberculosis Probable lipase LipD 0.0042 0.1099 0.0919
Leishmania major hypothetical protein, conserved 0.0042 0.1099 0.206
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.1546 0.2271
Mycobacterium ulcerans beta-lactamase 0.0042 0.1099 0.206
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0258 0.0551
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0019 0.02 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0021 0.0258 0.0417
Onchocerca volvulus 0.0042 0.1099 0.5
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0019 0.02 0.0001
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0.1099 0.1518
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.02 0.0002
Trypanosoma brucei DNA polymerase eta, putative 0.0021 0.0258 0.0551
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0019 0.02 0.0423
Mycobacterium ulcerans hydroxydechloroatrazine ethylaminohydrolase 0.0132 0.457 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.1099 0.6351
Leishmania major guanine deaminase, putative 0.0132 0.457 1
Plasmodium falciparum thioredoxin reductase 0.0056 0.1617 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0021 0.0258 0.006
Mycobacterium leprae conserved hypothetical protein 0.0042 0.1099 0.1897
Mycobacterium ulcerans hypothetical protein 0.0042 0.1099 0.206
Onchocerca volvulus 0.0042 0.1099 0.5
Brugia malayi beta-lactamase 0.0042 0.1099 0.68
Trypanosoma brucei trypanothione reductase 0.0056 0.1617 0.3529
Loa Loa (eye worm) hypothetical protein 0.0042 0.1099 0.6351
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0035 0.0796 0.0968
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0035 0.0796 0.173
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0019 0.02 0.0423
Echinococcus granulosus beta LACTamase domain containing family member 0.0042 0.1099 0.1518
Schistosoma mansoni hypothetical protein 0.0172 0.6133 0.9623
Mycobacterium tuberculosis Probable hydrolase 0.0042 0.1099 0.0919
Mycobacterium tuberculosis Probable dehydrogenase 0.0127 0.4396 0.4282
Trypanosoma brucei unspecified product 0.0021 0.0258 0.0551
Trichomonas vaginalis DNA polymerase eta, putative 0.0021 0.0258 0.0135
Giardia lamblia DINP protein human, muc B family 0.0021 0.0258 1
Mycobacterium ulcerans lipase LipD 0.0042 0.1099 0.206
Brugia malayi Amidohydrolase family protein 0.0019 0.0199 0.1229
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0042 0.1099 0.206
Loa Loa (eye worm) thioredoxin reductase 0.0056 0.1617 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.1099 0.6351
Echinococcus granulosus dna polymerase kappa 0.0021 0.0258 0.01
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0019 0.02 0.0423
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0019 0.02 0.0423
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0258 0.0551
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.1099 0.206
Toxoplasma gondii isocitrate dehydrogenase 0.0035 0.0796 0.4207
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.1099 0.6351
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0019 0.02 0.0001
Echinococcus multilocularis dna polymerase eta 0.0021 0.0258 0.01
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0042 0.1099 0.0919
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.1099 0.1461
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0035 0.0796 0.4207
Brugia malayi Thioredoxin reductase 0.0056 0.1617 1
Trypanosoma cruzi guanine deaminase, putative 0.0132 0.457 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0258 0.0551
Brugia malayi beta-lactamase family protein 0.0042 0.1099 0.68
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.1546 0.2271
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.1546 0.2185
Trypanosoma cruzi trypanothione reductase, putative 0.0056 0.1617 0.3244
Toxoplasma gondii thioredoxin reductase 0.0056 0.1617 1
Echinococcus multilocularis geminin 0.0172 0.6133 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0258 0.0551
Plasmodium vivax hypothetical protein, conserved 0.0042 0.1099 0.6351
Trypanosoma cruzi guanine deaminase, putative 0.0132 0.457 1
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.1099 0.206
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0019 0.02 0.0002
Treponema pallidum NADH oxidase 0.0019 0.02 0.5
Loa Loa (eye worm) glutathione reductase 0.0056 0.1617 1
Mycobacterium tuberculosis Conserved protein 0.0042 0.1099 0.0919
Mycobacterium tuberculosis Probable oxidoreductase 0.0141 0.4948 0.4846
Loa Loa (eye worm) hypothetical protein 0.0021 0.0258 0.0417
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0019 0.02 0.0002
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.02 0.0002
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0042 0.1099 0.0919

Activities

Activity type Activity value Assay description Source Reference
Cytotoxicity (functional) = 1 uM Cytotoxicity against human PANC1 cells in nutrient-deprived condition ChEMBL. 18725180
IC50 (functional) = 0.8 uM Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced NO production incubated for 10 mins prior to LPS-challenge measured after 18 hrs by Griess method ChEMBL. 22831798
Inhibition (binding) Inhibition of STAT1 phosphorylation in LPS-induced mouse RAW264.7 cells incubated for 10 mins prior to LPS-challenge measured after 30 mins by Western blot analysis ChEMBL. 22831798
Inhibition (functional) = 51 % Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced NO production at 1 uM incubated for 10 mins prior to LPS-challenge measured after 18 hrs by Griess method relative to control ChEMBL. 22831798

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 22831798

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

1 literature reference was collected for this gene.

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