Detailed information for compound 378721

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 973.118 | Formula: C44H76N8O16
  • H donors: 14 H acceptors: 16 LogP: -0.72 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCC(CC(CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC1=O)[C@H](O)C)C[C@@H](C2)O)[C@@H](CO)O)[C@@H](CC(=O)N)O)C)C
  • InChi: 1S/C44H76N8O16/c1-5-22(2)16-23(3)12-10-8-6-7-9-11-13-33(61)46-26-18-30(58)40(64)50-42(66)37-28(56)14-15-51(37)44(68)36(29(57)19-32(45)60)49-41(65)35(31(59)21-53)48-39(63)27-17-25(55)20-52(27)43(67)34(24(4)54)47-38(26)62/h22-31,34-37,40,53-59,64H,5-21H2,1-4H3,(H2,45,60)(H,46,61)(H,47,62)(H,48,63)(H,49,65)(H,50,66)/t22?,23?,24-,25-,26+,27+,28+,29-,30-,31-,34+,35+,36+,37+,40-/m1/s1
  • InChiKey: LQUFBNSEAJZHIU-CUEVFGCHSA-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
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.5636 0.5 0.5
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.5636 0.5 0.5
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.5636 0.5 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.5636 0.5 0.5
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.5636 0.5 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.5636 0.5 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.5636 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 1 uM The compound was tested for inhibition of 1,3-beta-glucan synthesis in a preparation containing membranes from Candida albicans (MY1208) ChEMBL. No reference
IC50 (functional) > 1 uM The compound was tested for inhibition of 1,3-beta-glucan synthesis in a preparation containing membranes from Candida albicans (MY1208) ChEMBL. No reference
MED99.9 (functional) mg kg-1 Minimum effective dose of the compound required for 99.9% reduction of viable CFUs recoverable from mouse kidneys infected with Candida albicans (MY1208) using in vivo Target Organ Kidney Assay (TOKA); NT means not tested ChEMBL. No reference
MED99.9 (functional) 0 mg kg-1 Minimum effective dose of the compound required for 99.9% reduction of viable CFUs recoverable from mouse kidneys infected with Candida albicans (MY1208) using in vivo Target Organ Kidney Assay (TOKA); NT means not tested ChEMBL. No reference
MFC (functional) = 8 ug ml-1 The compound was tested for its antifungal activity against Candida tropicalis (MY1012) ChEMBL. No reference
MFC (functional) = 8 ug ml-1 The compound was tested for its antifungal activity against Candida parapsilosis (MY1010) ChEMBL. No reference
MFC (functional) = 32 ug ml-1 The compound was tested for its antifungal activity against Candida albicans (MY1055) ChEMBL. No reference
MFC (functional) = 32 ug ml-1 The compound was tested for its antifungal activity against Candida albicans (MY1055) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Candida albicans ChEMBL23

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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