Detailed information for compound 1088261

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 528.806 | Formula: C34H56O4
  • H donors: 1 H acceptors: 2 LogP: 8.38 Rotable bonds: 8
    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)CC)C)C)CC[C@@H](C2(C)C)O
  • InChi: 1S/C34H56O4/c1-11-29(36)38-23(18-21(2)3)19-22(4)24-14-15-34(9)30-27(37-10)20-26-25(12-13-28(35)31(26,5)6)32(30,7)16-17-33(24,34)8/h18,20,22-25,27-28,30,35H,11-17,19H2,1-10H3/t22-,23+,24-,25-,27+,28+,30-,32+,33-,34+/m1/s1
  • InChiKey: MCWWNTIWAFJXHY-PDQZRSDCSA-N  


Substructure search Similarity search

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
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0426543 0.5 0.5
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0426543 0.5 0.5
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.0426543 0.5 0.5
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.0426543 0.5 0.5
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.0426543 0.5 0.5
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0426543 0.5 0.5
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0426543 0.5 0.5
Chlamydia trachomatis 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0426543 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 1.7 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) = 30.3 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) = 40.6 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) = 242.5 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) = 249.9 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) = 466.3 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) = 481.3 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) = 726.8 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) = 5.1 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) = 19.1 uM Cytotoxicity against human MCF7 cells after 24 hrs by MTT assay ChEMBL. 21129980
IC50 (functional) = 22 uM Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 infected in erythrocytes after 48 hrs by SYBR Green 1-based fluorescence assay ChEMBL. 21129980
ID50 (functional) = 41.4 uM Antiproliferative activity against mouse L5178Y cells after 72 hrs by MTT assay ChEMBL. 19733087
ID50 (functional) = 43.5 uM Antiproliferative activity against multidrug resistance mouse L5178Y cells expressing human MDR1 after 72 hrs by MTT assay ChEMBL. 19733087
Inhibition (functional) = 13 % 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 21129980
Homo sapiens 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.

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