Detailed information for compound 1179068

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 556.816 | Formula: C35H56O5
  • H donors: 0 H acceptors: 2 LogP: 8.49 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO[C@H]1C=C2[C@H]([C@]3([C@@H]1[C@]1(C)CC[C@@H]([C@]1(CC3)C)[C@@H](C[C@H](C=C(C)C)OC(=O)C)C)C)CC[C@@H](C2(C)C)OC(=O)C
  • InChi: 1S/C35H56O5/c1-21(2)18-25(39-23(4)36)19-22(3)26-14-15-35(10)31-29(38-11)20-28-27(33(31,8)16-17-34(26,35)9)12-13-30(32(28,6)7)40-24(5)37/h18,20,22,25-27,29-31H,12-17,19H2,1-11H3/t22-,25+,26-,27-,29+,30+,31-,33+,34-,35+/m1/s1
  • InChiKey: YBUMFMRAYKVDOJ-KLNKQYTMSA-N  


Substructure search Similarity search

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
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.0092 0.0171 0.0171
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0092 0.0171 0.0168
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.2532 0.9643 1
Trypanosoma brucei polo-like protein kinase 0.0096 0.0186 0.0186
Echinococcus granulosus geminin 0.0344 0.1149 0.1149
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1 0.3694 0.6036
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0356 0.1194 0.2905
Mycobacterium ulcerans pyruvate carboxylase 0.1 0.3694 1
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.0092 0.0171 0.0177
Toxoplasma gondii dihydrolipoyllysine-residue succinyltransferase component of oxoglutarate dehydrogenase 0.0092 0.0171 0.0171
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0356 0.1194 0.1194
Schistosoma mansoni aspartate carbamoyltransferase 0.0226 0.0691 0.0688
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0109 0.0238 0.0645
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.1 0.3694 1
Mycobacterium tuberculosis Probable branched-chain keto acid dehydrogenase E2 component BkdC 0.0092 0.0171 0.0462
Loa Loa (eye worm) hypothetical protein 0.0092 0.0171 0.0177
Leishmania major carbamoyl-phosphate synthase, putative 0.0226 0.0691 0.0691
Brugia malayi serine/threonine-protein kinase plk-2 0.0096 0.0186 0.0192
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0356 0.1194 0.3233
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0356 0.1194 0.2905
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1899 0.7185 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.1 0.3694 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1 0.3694 0.3694
Schistosoma mansoni pyruvate carboxylase 0.1 0.3694 0.3692
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.1 0.3694 1
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.0092 0.0171 0.0279
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0356 0.1194 0.1194
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0226 0.0691 0.0688
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.0092 0.0171 0.0171
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.0092 0.0171 0.0168
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0356 0.1194 0.2905
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1 0.3694 0.3692
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0356 0.1194 0.1951
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0356 0.1194 0.3233
Onchocerca volvulus Serine\/threonine kinase homolog 0.0096 0.0186 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0096 0.0186 0.0303
Echinococcus multilocularis Biotin lipoyl attachment 0.0092 0.0171 0.0171
Trypanosoma brucei dihydrolipoamide acetyltransferase E2 subunit, putative 0.0092 0.0171 0.0171
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.1 0.3694 1
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.0092 0.0171 0.0177
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0186 0.5
Toxoplasma gondii 2-oxo acid dehydrogenases acyltransferase (catalytic domain) domain-containing protein 0.0092 0.0171 0.0171
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1 0.3694 0.3692
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0186 0.5
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0092 0.0171 0.0279
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0122 0.0286 0.0774
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0186 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.1 0.3694 1
Leishmania major hypothetical protein, conserved 0.0216 0.0651 0.0651
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0226 0.0691 0.0691
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.1 0.3694 0.3694
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0109 0.0238 0.0645
Leishmania major dihydrolipoamide acetyltransferase precursor, putative 0.0092 0.0171 0.0171
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0356 0.1194 0.2905
Plasmodium vivax dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, putative 0.0092 0.0171 0.0238
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.1 0.3694 0.3694
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0226 0.0691 0.1476
Leishmania major dihydrolipoamide acetyltransferase precursorlike protein 0.0092 0.0171 0.0171
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.1 0.3694 0.3694
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0356 0.1194 0.1192
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0226 0.0691 0.0688
Loa Loa (eye worm) hypothetical protein 0.0092 0.0171 0.0177
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0226 0.0691 0.1129
Schistosoma mansoni serine/threonine protein kinase 0.0096 0.0186 0.0183
Plasmodium falciparum carbamoyl phosphate synthetase 0.0226 0.0691 0.0962
Trypanosoma cruzi acetyl-CoA carboxylase 0.1625 0.612 1
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0226 0.0691 0.0962
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0356 0.1194 0.1951
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0186 0.5
Trypanosoma brucei dihydrolipoamide branched chain transacylase, putative 0.0092 0.0171 0.0171
Echinococcus granulosus Biotin lipoyl attachment 0.0092 0.0171 0.0171
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0356 0.1194 0.2905
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0356 0.1194 0.2905
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.1 0.3694 1
Schistosoma mansoni hypothetical protein 0.0344 0.1149 0.1147
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.0092 0.0171 0.0279
Trypanosoma brucei hypothetical protein, conserved 0.0216 0.0651 0.0651
Chlamydia trachomatis biotin carboxylase 0.0908 0.3337 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1899 0.7185 1
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0356 0.1194 0.2905
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0226 0.0691 0.1129
Trypanosoma brucei pyruvate dehydrogenase complex E3 binding protein, putative 0.0092 0.0171 0.0171
Toxoplasma gondii biotin-requiring enzyme domain-containing protein 0.0092 0.0171 0.0171
Schistosoma mansoni hypothetical protein 0.0344 0.1149 0.1147
Mycobacterium tuberculosis Probable oxidoreductase 0.0122 0.0286 0.0774
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0109 0.0238 0.0192
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0096 0.0186 0.0186
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0109 0.0238 0.0645
Trypanosoma cruzi hypothetical protein, conserved 0.0216 0.0651 0.1064
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.1 0.3694 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0109 0.0238 0.0645
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.0092 0.0171 0.0279
Echinococcus multilocularis geminin 0.0344 0.1149 0.1149
Mycobacterium tuberculosis Biotinylated protein TB7.3 0.0092 0.0171 0.0462
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0447 0.1551 1
Trypanosoma cruzi hypothetical protein, conserved 0.0216 0.0651 0.1064
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0356 0.1194 0.2905
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.0092 0.0171 0.0171
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0092 0.0171 0.0168
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0356 0.1194 0.1194
Trypanosoma brucei 2-oxoglutarate dehydrogenase E2 component, putative 0.0092 0.0171 0.0171
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1 0.3694 0.3694
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0122 0.0286 0.0774
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0356 0.1194 0.2905
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.0092 0.0171 0.0168
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.0092 0.0171 0.0177
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0226 0.0691 0.1476
Leishmania major 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0092 0.0171 0.0171
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0092 0.0171 0.0279
Toxoplasma gondii pyruvate carboxylase 0.1 0.3694 0.3694
Plasmodium falciparum dihydrolipoamide acyltransferase component E2 0.0092 0.0171 0.0238
Toxoplasma gondii dihydrolipoamide acyltransferase, putative 0.0092 0.0171 0.0171
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0356 0.1194 0.1194
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0356 0.1194 0.3233
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0186 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0186 0.5
Trypanosoma cruzi dihydrolipoamide acetyltransferase, putative 0.0092 0.0171 0.0279
Toxoplasma gondii carbamoylphosphate synthetase 0.0226 0.0691 0.0691
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0109 0.0238 0.0645
Loa Loa (eye worm) hypothetical protein 0.0092 0.0171 0.0177
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0186 0.5
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0356 0.1194 0.1194
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E2 0.0092 0.0171 0.0171
Plasmodium vivax lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, putative 0.0092 0.0171 0.0238
Mycobacterium tuberculosis Probable reductase 0.0109 0.0238 0.0645
Trypanosoma brucei unspecified product 0.0657 0.2365 0.2365
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0096 0.0186 0.0192
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1 0.3694 0.6036
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0122 0.0286 0.0326
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0447 0.1551 1
Leishmania major carboxylase, putative 0.1 0.3694 0.3694
Brugia malayi Carboxyl transferase domain containing protein 0.2532 0.9643 1
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0356 0.1194 0.2905
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0096 0.0186 0.0186
Plasmodium falciparum lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex 0.0092 0.0171 0.0238
Trypanosoma cruzi polo-like protein kinase, putative 0.0096 0.0186 0.0303
Plasmodium falciparum dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex 0.0092 0.0171 0.0238
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.0092 0.0171 0.0171
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0096 0.0186 0.0186
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.0092 0.0171 0.0279
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0356 0.1194 0.1951
Treponema pallidum pyruvate carboxylase subunit B 0.0092 0.0171 0.5
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0356 0.1194 0.1194
Leishmania major dihydrolipoamide branched chain transacylase, putative 0.0092 0.0171 0.0171
Mycobacterium tuberculosis DlaT, dihydrolipoamide acyltransferase, E2 component of pyruvate dehydrogenase 0.0092 0.0171 0.0462

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 5.7 Reversal of human MDR1-mediated multidrug resistance in mouse L5178Y cells expressing MDR1 assessed as fluorescence activity ratio at 2 uM after 10 mins by rhodamine-123 exclusion test ChEMBL. 19733087
Activity (binding) = 37.5 Reversal of human MDR1-mediated multidrug resistance in mouse L5178Y cells expressing MDR1 assessed as fluorescence activity ratio at 20 uM after 10 mins by rhodamine-123 exclusion test ChEMBL. 19733087
Activity (binding) = 102.1 Reversal of human MDR1-mediated multidrug resistance in mouse L5178Y cells expressing MDR1 assessed as mean fluorescence intensity of rhodamine-123 uptake at 2 uM after 10 mins by flow cytometry ChEMBL. 19733087
Activity (binding) = 247 Reversal of human MDR1-mediated multidrug resistance in mouse L5178Y cells expressing MDR1 assessed as side scatter count measured by cell size ratio at 2 uM after 10 mins by flow cytometry ChEMBL. 19733087
Activity (binding) = 249.3 Reversal of human MDR1-mediated multidrug resistance in mouse L5178Y cells expressing MDR1 assessed as side scatter count measured by cell size ratio at 20 uM after 10 mins by flow cytometry ChEMBL. 19733087
Activity (binding) = 454.9 Reversal of human MDR1-mediated multidrug resistance in mouse L5178Y cells expressing MDR1 assessed as forward scatter count measured by cell size ratio at 2 uM after 10 mins by flow cytometry ChEMBL. 19733087
Activity (binding) = 462.9 Reversal of human MDR1-mediated multidrug resistance in mouse L5178Y cells expressing MDR1 assessed as forward scatter count measured by cell size ratio at 20 uM after 10 mins by flow cytometry ChEMBL. 19733087
Activity (binding) = 671.2 Reversal of human MDR1-mediated multidrug resistance in mouse L5178Y cells expressing MDR1 assessed as mean fluorescence intensity of rhodamine-123 uptake at 20 uM after 10 mins by flow cytometry ChEMBL. 19733087
IC50 (functional) = 0.5 uM Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 infected in erythrocytes after 48 hrs by SYBR Green 1-based fluorescence assay ChEMBL. 21129980
IC50 (functional) = 0.5 uM Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 infected in erythrocytes after 48 hrs by SYBR Green 1-based fluorescence assay ChEMBL. 21129980
IC50 (functional) = 68.1 uM Cytotoxicity against human MCF7 cells after 24 hrs by MTT assay ChEMBL. 21129980
ID50 (functional) = 48.8 uM Antiproliferative activity against mouse L5178Y cells after 72 hrs by MTT assay ChEMBL. 19733087
ID50 (functional) = 60.2 uM Antiproliferative activity against multidrug resistance mouse L5178Y cells expressing human MDR1 after 72 hrs by MTT assay ChEMBL. 19733087
Inhibition (functional) = 60 % Antiplasmodial activity against GFP-expressing liver stage Plasmodium berghei sporozoites infected in human Huh7 cells preincubated for 1 hr before infection at 1 uM measured after 48 hrs post infection by firefly luciferase reporter gene assay ChEMBL. 25002232
MST (functional) = 20 day Antimalarial activity against Plasmodium berghei NK65 infected in BALB/c mouse assessed as mean survival time at 25 mg/kg, sc qd for 4 days (Rvb = 23 +/- 4 days) ChEMBL. 26301556

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 21129980

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.