Detailed information for compound 1830292

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 275.303 | Formula: C14H17N3O3
  • H donors: 3 H acceptors: 3 LogP: -0.38 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)C
  • InChi: 1S/C14H17N3O3/c1-9(8-18)15-13(19)7-6-12-16-11-5-3-2-4-10(11)14(20)17-12/h2-5,9,18H,6-8H2,1H3,(H,15,19)(H,16,17,20)/t9-/m0/s1
  • InChiKey: RMEVHSQZUSDSOV-VIFPVBQESA-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 family, member 3 Starlite/ChEMBL References
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
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
Echinococcus multilocularis poly (adp ribose) polymerase 2 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 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
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
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
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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei poly(adp-ribose) polymerase poly (ADP-ribose) polymerase family, member 3 540 aa 497 aa 37.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus poly (ADP ribose) polymerase 0.0101 0.1193 0.123
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0215 0.6238 0.3116
Trypanosoma brucei poly(adp-ribose) polymerase 0.0215 0.6238 0.5
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0215 0.6238 0.5
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0293 0.9699 1
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0215 0.6238 0.5
Loa Loa (eye worm) hypothetical protein 0.0179 0.4655 0.5175
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0293 0.9699 0.5
Loa Loa (eye worm) hypothetical protein 0.0215 0.6238 1
Brugia malayi WGR domain containing protein 0.0293 0.9699 1
Echinococcus granulosus WGR domain containing protein 0.0101 0.1193 0.123
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0293 0.9699 1
Echinococcus granulosus poly adp ribose polymerase 2 0.0215 0.6238 0.6431
Echinococcus granulosus poly ADP ribose polymerase 1 0.0293 0.9699 1

Activities

Activity type Activity value Assay description Source Reference
Delta Tm (binding) = 0 degrees C Binding affinity to ATRD8 (unknown origin) assessed as change in melting temperature by thermal stabilization assay ChEMBL. 24188023
Delta Tm (binding) = 0.94 degrees C Binding affinity to ATRD2 (unknown origin) assessed as change in melting temperature by thermal stabilization assay ChEMBL. 24188023
Delta Tm (binding) = 3.43 degrees C Binding affinity to ATRD1 (unknown origin) assessed as change in melting temperature by thermal stabilization assay ChEMBL. 24188023
Delta Tm (binding) = 7.28 degrees C Binding affinity to ATRD3 (unknown origin) assessed as change in melting temperature by thermal stabilization assay ChEMBL. 24188023
IC50 (binding) = 1.98 uM Inhibition of catalytic domain of ATRD1 (unknown origin) ChEMBL. 24188023
IC50 (binding) = 11.1 uM Inhibition of full length ATRD3 (unknown origin) ChEMBL. 24188023

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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