Detailed information for compound 351802

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 578.681 | Formula: C33H30N4O4S
  • H donors: 1 H acceptors: 6 LogP: 5.09 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1cccc(c1)Cc1nnc(c2c1cccc2)O)N1CCCN(CC1)S(=O)(=O)c1ccc(cc1)c1ccccc1
  • InChi: 1S/C33H30N4O4S/c38-32-30-13-5-4-12-29(30)31(34-35-32)23-24-8-6-11-27(22-24)33(39)36-18-7-19-37(21-20-36)42(40,41)28-16-14-26(15-17-28)25-9-2-1-3-10-25/h1-6,8-17,22H,7,18-21,23H2,(H,35,38)
  • InChiKey: WEYRKSAFPKQVCJ-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

Species Target name Source Bibliographic reference
Homo sapiens poly (ADP-ribose) polymerase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Poly [ADP-ribose] polymerase 2, putative 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 multilocularis 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
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 hypothetical protein 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
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 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
Echinococcus multilocularis 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
Brugia malayi WGR domain containing protein 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
Schistosoma japonicum ko:K00774 NAD ADP-ribosyltransferase [EC2.4.2.30], 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 brucei 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
Schistosoma japonicum Poly [ADP-ribose] polymerase 1, 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
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 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 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) poly(ADP-ribose) polymerase 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
Schistosoma japonicum Poly [ADP-ribose] polymerase 2-A, putative 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
Neospora caninum hypothetical 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

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
Echinococcus granulosus poly ADP ribose polymerase 1 0.0174 0.3022 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.1047 0.0707
Loa Loa (eye worm) hypothetical protein 0.0142 0.2233 0.1938
Echinococcus multilocularis GPCR, family 2 0.0142 0.2233 0.6006
Schistosoma mansoni hypothetical protein 0.0142 0.2233 0.2659
Echinococcus granulosus poly adp ribose polymerase 2 0.0095 0.1047 0.3464
Brugia malayi latrophilin 2 splice variant baaae 0.0307 0.6405 0.5985
Loa Loa (eye worm) pigment dispersing factor receptor c 0.045 1 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.1975 0.1671
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.018 0.3194 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0142 0.2233 0.1938
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0095 0.1047 0.5
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0174 0.3022 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0142 0.2233 0.6006
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0095 0.1047 0.0572
Schistosoma mansoni hypothetical protein 0.0307 0.6405 1
Loa Loa (eye worm) hypothetical protein 0.045 1 1
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0174 0.3022 1
Brugia malayi WGR domain containing protein 0.0174 0.3022 0.2206
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0142 0.2233 0.7389
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0142 0.2233 0.7389
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0095 0.1047 0.5
Schistosoma mansoni hypothetical protein 0.0142 0.2233 0.2659
Brugia malayi Calcitonin receptor-like protein seb-1 0.045 1 1
Loa Loa (eye worm) hypothetical protein 0.0307 0.6405 0.6269
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0142 0.2233 0.6006
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0142 0.2233 0.1325
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0174 0.3022 0.4048
Trypanosoma brucei poly(adp-ribose) polymerase 0.0095 0.1047 0.5
Brugia malayi Latrophilin receptor protein 2 0.0142 0.2233 0.1325
Schistosoma mansoni hypothetical protein 0.0142 0.2233 0.2659
Schistosoma mansoni hypothetical protein 0.0142 0.2233 0.2659
Echinococcus granulosus GPCR family 2 0.0142 0.2233 0.7389

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6 nM Inhibitory activity against PARP1 ChEMBL. 16290932
IC50 (binding) = 6 nM Inhibitory activity against PARP1 ChEMBL. 16290932
PF50 (functional) = 3.2 Ratio of inhibition of HeLa cell proliferation by MMS alone against MMS with PARP inhibitors ChEMBL. 16290932
PF50 (functional) = 3.2 Ratio of inhibition of HeLa cell proliferation by MMS alone against MMS with PARP inhibitors ChEMBL. 16290932

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

1 literature reference was collected for this gene.

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