Detailed information for compound 1800096

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 425.587 | Formula: C24H31N3O2S
  • H donors: 1 H acceptors: 2 LogP: 3 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc2c(c1)c1CCSCc1c(=O)[nH]2)N1CCN(CC1)C1CCCCCC1
  • InChi: 1S/C24H31N3O2S/c28-23-21-16-30-14-9-19(21)20-15-17(7-8-22(20)25-23)24(29)27-12-10-26(11-13-27)18-5-3-1-2-4-6-18/h7-8,15,18H,1-6,9-14,16H2,(H,25,28)
  • InChiKey: APDLODMGSNZNGW-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens poly (ADP-ribose) polymerase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) poly(ADP-ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 2-A, putative Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus multilocularis poly (adp ribose) polymerase 2 Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Brugia malayi WGR domain containing protein Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 2, putative Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma congolense poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Entamoeba histolytica poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma brucei gambiense poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus multilocularis poly (ADP ribose) polymerase 1 Get druggable targets OG5_128423 All targets in OG5_128423
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Entamoeba histolytica hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Brugia malayi WGR domain containing protein Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 1, putative Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus multilocularis poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma mansoni poly [ADP-ribose] polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma brucei poly(adp-ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum ko:K00774 NAD ADP-ribosyltransferase [EC2.4.2.30], putative Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly ADP ribose polymerase 1 Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly adp ribose polymerase 2 Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma mansoni poly [ADP-ribose] polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus WGR domain containing protein Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 2, putative Get druggable targets OG5_128423 All targets in OG5_128423
Neospora caninum hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma mansoni poly [ADP-ribose] polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 1, putative Get druggable targets OG5_128423 All targets in OG5_128423

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 0.0095 0.3951 0.5794
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0095 0.3951 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.007 0.2161 0.1977
Trypanosoma brucei poly(adp-ribose) polymerase 0.0095 0.3951 0.5
Schistosoma mansoni transcription factor LCR-F1 0.007 0.2161 0.1977
Echinococcus granulosus poly (ADP ribose) polymerase 0.0054 0.1002 0.0714
Brugia malayi WGR domain containing protein 0.0174 0.9517 1
Schistosoma mansoni hypothetical protein 0.007 0.2161 0.1977
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0095 0.3951 0.5
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0174 0.9517 1
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0095 0.3951 0.393
Loa Loa (eye worm) hypothetical protein 0.0132 0.6567 1
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0174 0.9517 1
Echinococcus granulosus WGR domain containing protein 0.0054 0.1002 0.0714
Echinococcus granulosus poly ADP ribose polymerase 1 0.0174 0.9517 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0348 0.0366
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0082 0.3036 0.2931
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0174 0.9517 1
Echinococcus granulosus poly adp ribose polymerase 2 0.0095 0.3951 0.393
Brugia malayi WGR domain containing protein 0.0095 0.3951 0.393
Loa Loa (eye worm) poly(ADP-ribose) polymerase 0.0068 0.2033 0.271
Brugia malayi hypothetical protein 0.007 0.2161 0.1977
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.007 0.2161 0.227
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0348 0.0366
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0095 0.3951 0.4152

Activities

Activity type Activity value Assay description Source Reference
ED50 (binding) = 0.5 uM Inhibition of PARP-1 (unknown origin) expressed in CHO-K1 cells assessed as depletion of NAD(P)H after 2 hr by CCK-8 assay ChEMBL. No reference
IC50 (binding) = 0.067 uM Inhibition of PARP-1 (unknown origin) assessed as inhibition of biotinylated poly(ADP-ribose) onto histone proteins after 30 min by colorimetry ChEMBL. No reference

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.

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