Detailed information for compound 1555951

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 560.753 | Formula: C31H40N6O2S
  • H donors: 4 H acceptors: 2 LogP: 6.1 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(NC(CCCNC(=S)NCCCC(Nc2cc(OC)cc3c2nccc3)C)C)c2c(c1)cccn2
  • InChi: 1S/C31H40N6O2S/c1-21(36-27-19-25(38-3)17-23-11-7-13-32-29(23)27)9-5-15-34-31(40)35-16-6-10-22(2)37-28-20-26(39-4)18-24-12-8-14-33-30(24)28/h7-8,11-14,17-22,36-37H,5-6,9-10,15-16H2,1-4H3,(H2,34,35,40)
  • InChiKey: AJGYRCYHPGNXPW-UHFFFAOYSA-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
Trichomonas vaginalis D-aminoacylase, putative 0.0117 0.1371 0.5
Echinococcus granulosus zinc finger protein 0.0019 0.0034 0.013
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0117 0.1371 0.522
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.0255 0.0973
Loa Loa (eye worm) hypothetical protein 0.0038 0.0288 0.1099
Loa Loa (eye worm) hypothetical protein 0.0117 0.1371 0.522
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0074 0.0283
Loa Loa (eye worm) TAR-binding protein 0.0208 0.2626 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0074 0.0283
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.0255 0.0973
Onchocerca volvulus 0.0117 0.1371 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0208 0.2626 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0074 0.0283
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.0577 0.2198
Echinococcus multilocularis beta LACTamase domain containing family member 0.0117 0.1371 0.522
Trypanosoma brucei hypothetical protein, conserved 0.0117 0.1371 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0388 0.1478
Loa Loa (eye worm) hypothetical protein 0.004 0.032 0.1221
Mycobacterium leprae Probable lipase LipE 0.0117 0.1371 0.5
Brugia malayi TAR-binding protein 0.0208 0.2626 1
Schistosoma mansoni bromodomain containing protein 0.0062 0.0625 0.2382
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0388 0.1478
Toxoplasma gondii ABC1 family protein 0.0117 0.1371 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0388 0.1478
Loa Loa (eye worm) hypothetical protein 0.0042 0.0346 0.1319
Brugia malayi RNA recognition motif domain containing protein 0.0208 0.2626 1
Loa Loa (eye worm) hypothetical protein 0.0117 0.1371 0.522
Loa Loa (eye worm) hypothetical protein 0.0117 0.1371 0.522
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0388 0.1478
Loa Loa (eye worm) hypothetical protein 0.0117 0.1371 0.522
Mycobacterium leprae conserved hypothetical protein 0.0117 0.1371 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0117 0.1371 0.522
Trichomonas vaginalis D-aminoacylase, putative 0.0117 0.1371 0.5
Brugia malayi RNA binding protein 0.0208 0.2626 1
Echinococcus multilocularis zinc finger protein 0.0019 0.0034 0.013
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0388 0.1478
Onchocerca volvulus 0.0117 0.1371 0.5
Schistosoma mansoni tar DNA-binding protein 0.0208 0.2626 1
Loa Loa (eye worm) bromodomain containing protein 0.0017 0.0008 0.0032
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0117 0.1371 0.522
Brugia malayi beta-lactamase family protein 0.0117 0.1371 0.5018
Loa Loa (eye worm) transcription factor SMAD2 0.0137 0.1646 0.6268
Mycobacterium ulcerans esterase/lipase LipP 0.0117 0.1371 0.5
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0048 0.0184
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0388 0.1478
Mycobacterium ulcerans hypothetical protein 0.0117 0.1371 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0117 0.1371 0.5
Brugia malayi Bromodomain containing protein 0.0074 0.0784 0.269
Loa Loa (eye worm) RNA binding protein 0.0208 0.2626 1
Schistosoma mansoni tar DNA-binding protein 0.0208 0.2626 1
Schistosoma mansoni tar DNA-binding protein 0.0208 0.2626 1
Trichomonas vaginalis D-aminoacylase, putative 0.0117 0.1371 0.5
Brugia malayi beta-lactamase family protein 0.0117 0.1371 0.5018
Leishmania major hypothetical protein, conserved 0.0117 0.1371 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.0577 0.2198
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0388 0.1478
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0117 0.1371 0.5018
Loa Loa (eye worm) hypothetical protein 0.0117 0.1371 0.522
Schistosoma mansoni tar DNA-binding protein 0.0208 0.2626 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0137 0.1646 0.6268
Mycobacterium ulcerans beta-lactamase 0.0117 0.1371 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0117 0.1371 0.5
Loa Loa (eye worm) hypothetical protein 0.0117 0.1371 0.522
Brugia malayi MH2 domain containing protein 0.0137 0.1646 0.611
Plasmodium vivax hypothetical protein, conserved 0.0117 0.1371 0.5
Echinococcus multilocularis tar DNA binding protein 0.0208 0.2626 1
Schistosoma mansoni hypothetical protein 0.002 0.0048 0.0184
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0117 0.1371 0.522
Schistosoma mansoni zinc finger protein 0.0019 0.0034 0.013
Loa Loa (eye worm) hypothetical protein 0.007 0.0726 0.2766
Trichomonas vaginalis esterase, putative 0.0117 0.1371 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0388 0.1478
Onchocerca volvulus 0.0117 0.1371 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0117 0.1371 0.5
Schistosoma mansoni tar DNA-binding protein 0.0208 0.2626 1
Brugia malayi beta-lactamase 0.0117 0.1371 0.5018
Trypanosoma cruzi hypothetical protein, conserved 0.0117 0.1371 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0117 0.1371 0.5
Loa Loa (eye worm) beta-lactamase 0.0117 0.1371 0.522
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0388 0.1119
Brugia malayi Bromodomain containing protein 0.0038 0.0287 0.0719
Echinococcus granulosus tar DNA binding protein 0.0208 0.2626 1
Mycobacterium ulcerans lipase LipD 0.0117 0.1371 0.5

Activities

No activities found for this compound.

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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.