Detailed information for compound 1774482

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 436.547 | Formula: C25H32N4O3
  • H donors: 2 H acceptors: 2 LogP: 3.08 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNC(=O)c1ccc(c(c1)C)N1CCN(CC1)Cc1cc(C)c2c(c1)NC(=O)C(O2)C
  • InChi: 1S/C25H32N4O3/c1-5-26-25(31)20-6-7-22(16(2)13-20)29-10-8-28(9-11-29)15-19-12-17(3)23-21(14-19)27-24(30)18(4)32-23/h6-7,12-14,18H,5,8-11,15H2,1-4H3,(H,26,31)(H,27,30)
  • InChiKey: NDPXSBJMMOJZHP-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 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni 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
Schistosoma mansoni 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
Brugia malayi WGR domain containing 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
Schistosoma mansoni poly [ADP-ribose] polymerase 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
Echinococcus granulosus poly ADP ribose polymerase 1 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
Loa Loa (eye worm) hypothetical protein 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
Echinococcus multilocularis poly (ADP ribose) polymerase 1 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 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
Schistosoma japonicum Poly [ADP-ribose] polymerase 1, putative 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
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
Trypanosoma cruzi 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 multilocularis poly (adp ribose) polymerase 2 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
Loa Loa (eye worm) hypothetical protein 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
Neospora caninum hypothetical protein 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
Echinococcus granulosus poly (ADP ribose) polymerase 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
Leishmania major proteasome beta 5 subunit, putative 0.03 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0095 0.2135 0.1164
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.03 1 1
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0095 0.2135 0.2135
Loa Loa (eye worm) hypothetical protein 0.0132 0.3548 0.2752
Giardia lamblia Proteasome subunit beta type 5 precursor 0.03 1 0.5
Echinococcus granulosus proteasome prosome macropain 0.03 1 1
Echinococcus multilocularis proteasome (prosome, macropain) 0.03 1 1
Echinococcus granulosus poly ADP ribose polymerase 1 0.0174 0.5141 0.4863
Trypanosoma brucei proteasome subunit beta type-5, putative 0.03 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.03 1 0.5
Plasmodium vivax proteasome subunit beta type-5, putative 0.03 1 0.5
Mycobacterium leprae proteasome (beta subunit) PrcB 0.03 1 0.5
Toxoplasma gondii proteasome subunit beta type, putative 0.03 1 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.03 1 1
Brugia malayi WGR domain containing protein 0.0174 0.5141 0.3823
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.03 1 1
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0095 0.2135 0.0592
Mycobacterium ulcerans proteasome PrcB 0.03 1 0.5
Echinococcus granulosus poly adp ribose polymerase 2 0.0095 0.2135 0.1684
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0174 0.5141 0.5141
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.03 1 1
Plasmodium falciparum proteasome subunit beta type-5 0.03 1 0.5
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.03 1 1
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0174 0.5141 0.4188
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.03 1 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 9 uM Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay in presence of 100 uM of temozolomide ChEMBL. 23850199
EC50 (binding) = 55 uM Inhibition of PARP1 in human Jurkat cells assessed as reduction of cell viability after 96 hrs by MTS assay ChEMBL. 23850199
IC50 (binding) = 56 nM Inhibition of human PARP1 catalytic activity after 10 mins by ELISA ChEMBL. 23850199

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.

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