Detailed information for compound 928845

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 516.654 | Formula: C29H32N4O3S
  • H donors: 3 H acceptors: 2 LogP: 6.64 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1NC(=S)NNC(=O)c1nc2ccccc2c(c1)C12CC3CC(C2)CC(C1)C3)OC
  • InChi: 1S/C29H32N4O3S/c1-35-20-7-8-26(36-2)24(12-20)31-28(37)33-32-27(34)25-13-22(21-5-3-4-6-23(21)30-25)29-14-17-9-18(15-29)11-19(10-17)16-29/h3-8,12-13,17-19H,9-11,14-16H2,1-2H3,(H,32,34)(H2,31,33,37)
  • InChiKey: NBQVBGOTPZZHFK-UHFFFAOYSA-N  

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
Loa Loa (eye worm) hypothetical protein 0.0293777 0.0171883 0.0866178
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0293777 0.0171883 1
Entamoeba histolytica hypothetical protein, conserved 0.0293777 0.0171883 0.5
Plasmodium falciparum thrombospondin-related anonymous protein 0.0293777 0.0171883 0.5
Treponema pallidum 76K protein 0.0293777 0.0171883 0.5
Onchocerca volvulus 0.0293777 0.0171883 0.5
Onchocerca volvulus 0.0293777 0.0171883 0.5
Brugia malayi von Willebrand factor type A domain containing protein 0.0293777 0.0171883 0.0838457
Loa Loa (eye worm) von Willebrand factor type A domain-containing protein 0.0293777 0.0171883 0.0866178
Plasmodium vivax hypothetical protein, conserved 0.0293777 0.0171883 0.5
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.314459 0.219263 0.503807
Brugia malayi von Willebrand factor type A domain containing protein 0.0293777 0.0171883 0.0838457
Schistosoma mansoni hypothetical protein 0.0293777 0.0171883 0.0372928
Onchocerca volvulus 0.0293777 0.0171883 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0293777 0.0171883 0.5
Plasmodium falciparum circumsporozoite- and TRAP-related protein 0.0293777 0.0171883 0.5
Loa Loa (eye worm) hypothetical protein 0.0293777 0.0171883 0.0866178
Loa Loa (eye worm) hypothetical protein 0.0293777 0.0171883 0.0866178
Loa Loa (eye worm) hypothetical protein 0.285082 0.198439 1
Echinococcus granulosus voltage dependent calcium channel subunit 1.4159 1 1
Brugia malayi von Willebrand factor type A domain containing protein 0.0293777 0.0171883 0.0838457
Plasmodium falciparum von Willebrand factor A domain-related protein 0.0293777 0.0171883 0.5
Loa Loa (eye worm) hypothetical protein 0.0293777 0.0171883 0.0866178
Echinococcus granulosus voltage dependent calcium channel subunit 0.647055 0.455016 0.454688
Onchocerca volvulus 0.0293777 0.0171883 0.5
Echinococcus multilocularis voltage dependent calcium channel subunit 1.4159 1 1
Schistosoma mansoni hypothetical protein 0.332595 0.232118 0.533485
Brugia malayi von Willebrand factor type A domain containing protein 0.0293777 0.0171883 0.0838457
Brugia malayi von Willebrand Factor 0.0293777 0.0171883 0.0838457
Onchocerca volvulus 0.0293777 0.0171883 0.5
Brugia malayi Zona pellucida-like domain containing protein 0.0293777 0.0171883 0.0838457
Schistosoma mansoni serine-rich repeat protein 0.332595 0.232118 0.533485
Loa Loa (eye worm) hypothetical protein 0.0293777 0.0171883 0.0866178
Brugia malayi von Willebrand factor type A domain containing protein 0.0293777 0.0171883 0.0838457
Loa Loa (eye worm) CUTiclin-Like family member 0.0293777 0.0171883 0.0866178
Treponema pallidum hypothetical protein 0.0293777 0.0171883 0.5
Brugia malayi von Willebrand factor type A domain containing protein 0.0293777 0.0171883 0.0838457
Loa Loa (eye worm) hypothetical protein 0.0293777 0.0171883 0.0866178
Brugia malayi Cache domain containing protein 0.285082 0.198439 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0293777 0.0171883 0.0838457
Echinococcus multilocularis collagen alpha 1(VII) chain 0.0293777 0.0171883 0.0165979
Brugia malayi Zona pellucida-like domain containing protein 0.0293777 0.0171883 0.0838457
Schistosoma mansoni hypothetical protein 0.0293777 0.0171883 0.0372928
Plasmodium vivax dynein-related AAA-type ATPase, putative 0.0293777 0.0171883 0.5
Brugia malayi hypothetical protein 0.0293777 0.0171883 0.0838457
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0293777 0.0171883 0.0838457
Loa Loa (eye worm) hypothetical protein 0.0293777 0.0171883 0.0866178
Loa Loa (eye worm) CUTiclin family member 0.0293777 0.0171883 0.0866178
Entamoeba histolytica hypothetical protein 0.0293777 0.0171883 0.5
Toxoplasma gondii microneme protein MIC2 0.0293777 0.0171883 0.5
Loa Loa (eye worm) hypothetical protein 0.0293777 0.0171883 0.0866178
Entamoeba histolytica elongation factor-2 kinase, putative 0.0293777 0.0171883 0.5
Loa Loa (eye worm) hypothetical protein 0.0293777 0.0171883 0.0866178
Plasmodium vivax circumsporozoite- and TRAP-related protein, putative 0.0293777 0.0171883 0.5
Loa Loa (eye worm) hypothetical protein 0.0293777 0.0171883 0.0866178
Loa Loa (eye worm) hypothetical protein 0.0293777 0.0171883 0.0866178
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.617677 0.434192 1
Loa Loa (eye worm) hypothetical protein 0.0293777 0.0171883 0.0866178
Brugia malayi von Willebrand factor type A domain containing protein 0.0293777 0.0171883 0.0838457
Onchocerca volvulus 0.0293777 0.0171883 0.5
Toxoplasma gondii von Willebrand factor type A domain-containing protein 0.0293777 0.0171883 0.5
Onchocerca volvulus 0.0293777 0.0171883 0.5
Brugia malayi von Willebrand factor type A domain containing protein 0.0293777 0.0171883 0.0838457
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.00597592 0.000600441 0.00302582
Echinococcus multilocularis voltage dependent calcium channel subunit 0.647055 0.455016 0.454688
Loa Loa (eye worm) hypothetical protein 0.0293777 0.0171883 0.0866178
Loa Loa (eye worm) hypothetical protein 0.0293777 0.0171883 0.0866178
Plasmodium vivax von Willebrand factor A domain-related protein, putative 0.0293777 0.0171883 0.5
Loa Loa (eye worm) von Willebrand factor domain-containing protein 0.0293777 0.0171883 0.0866178
Echinococcus granulosus collagen alpha 1VII chain 0.0293777 0.0171883 0.0165979
Plasmodium vivax thrombospondin-related anonymous protein 0.0293777 0.0171883 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.55 Antitubercular activity against Mycobacterium tuberculosis H37Rv strain by BACTEC 460 radiometric assay ChEMBL. 25089809
Inhibition (functional) = 81 % Antitubercular activity against Mycobacterium tuberculosis H37Rv strain at 6.25 ug/ml by microplate alamar blue assay ChEMBL. 25089809
MIC=>90 (functional) = 6.25 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv strain by BACTEC 460 radiometric assay ChEMBL. 25089809

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mycobacterium tuberculosis 25089809

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.

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