Detailed information for compound 914497

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.471 | Formula: C22H20N2O2S
  • H donors: 1 H acceptors: 2 LogP: 3.35 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCc2c3C1CNC(=O)c3ccc2)Cc1sc2c(c1C)cccc2
  • InChi: 1S/C22H20N2O2S/c1-13-15-6-2-3-8-18(15)27-19(13)11-20(25)24-10-9-14-5-4-7-16-21(14)17(24)12-23-22(16)26/h2-8,17H,9-12H2,1H3,(H,23,26)
  • InChiKey: APLPMDTYLNNONS-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
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
Schistosoma mansoni poly [ADP-ribose] polymerase 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 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
Trypanosoma cruzi poly(ADP-ribose) polymerase, 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
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
Schistosoma mansoni 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
Schistosoma japonicum Poly [ADP-ribose] polymerase 2-A, 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
Echinococcus multilocularis 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
Echinococcus granulosus 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
Entamoeba histolytica 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
Echinococcus granulosus WGR domain containing protein 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
Neospora caninum hypothetical protein 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
Trypanosoma brucei gambiense poly(ADP-ribose) polymerase, 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 japonicum ko:K00774 NAD ADP-ribosyltransferase [EC2.4.2.30], 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 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
Loa Loa (eye worm) hypothetical protein 0.0286 0.305 1
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0095 0.0603 0.1976
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0174 0.1609 0.5274
Echinococcus granulosus poly adp ribose polymerase 2 0.0095 0.0603 0.0603
Plasmodium falciparum casein kinase 2, alpha subunit 0.0222 0.223 1
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0095 0.0603 0.0616
Trichomonas vaginalis CMGC family protein kinase 0.0222 0.223 0.5
Brugia malayi WGR domain containing protein 0.0174 0.1609 0.5274
Schistosoma mansoni sodium/chloride dependent transporter 0.005 0.002 0.0064
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.0222 0.223 1
Trichomonas vaginalis CMGC family protein kinase 0.0222 0.223 0.5
Toxoplasma gondii CMGC kinase, CK2 family 0.0222 0.223 1
Giardia lamblia Kinase, CMGC CK2 0.0222 0.223 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 0.305 1
Loa Loa (eye worm) norepinephrine transporter 0.0286 0.305 1
Echinococcus multilocularis casein kinase ii subunit alpha 0.0222 0.223 0.2279
Entamoeba histolytica protein kinase domain containing protein 0.0222 0.223 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0286 0.305 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0286 0.305 1
Echinococcus granulosus serotonin transporter 0.0286 0.305 0.305
Echinococcus granulosus WGR domain containing protein 0.0054 0.007 0.007
Loa Loa (eye worm) hypothetical protein 0.0286 0.305 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0286 0.305 0.5
Loa Loa (eye worm) hypothetical protein 0.0132 0.1076 0.3527
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.018 0.1696 0.7606
Onchocerca volvulus 0.0286 0.305 1
Schistosoma mansoni protein kinase 0.0222 0.223 0.7311
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0174 0.1609 0.1644
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0082 0.0437 0.1434
Brugia malayi Casein kinase II, alpha chain 0.0222 0.223 0.7311
Trichomonas vaginalis CMGC family protein kinase 0.0222 0.223 0.5
Echinococcus granulosus poly (ADP ribose) polymerase 0.0054 0.007 0.007
Trichomonas vaginalis CMGC family protein kinase 0.0222 0.223 0.5
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.0222 0.223 0.7311
Echinococcus multilocularis serotonin transporter 0.0286 0.305 0.3118
Echinococcus granulosus casein kinase ii subunit alpha 0.0222 0.223 0.223
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0286 0.305 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0286 0.305 1
Entamoeba histolytica casein kinase, putative 0.0222 0.223 1
Brugia malayi WGR domain containing protein 0.0095 0.0603 0.1976
Leishmania major casein kinase II, putative 0.0222 0.223 0.5
Loa Loa (eye worm) hypothetical protein 0.0095 0.0603 0.1976
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0048 0 0.5
Plasmodium vivax unspecified product 0.0222 0.223 1
Trypanosoma cruzi casein kinase II, putative 0.0222 0.223 1
Loa Loa (eye worm) serotonin transporter b 0.0286 0.305 1
Trichomonas vaginalis CMGC family protein kinase 0.0222 0.223 0.5
Trypanosoma brucei Casein kinase II 0.0222 0.223 1
Trichomonas vaginalis CMGC family protein kinase 0.0222 0.223 0.5
Echinococcus granulosus poly ADP ribose polymerase 1 0.0174 0.1609 0.1609
Trichomonas vaginalis CMGC family protein kinase 0.0222 0.223 0.5
Loa Loa (eye worm) poly(ADP-ribose) polymerase 0.0068 0.0256 0.084
Echinococcus multilocularis conserved hypothetical protein 0.0809 0.9784 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 1300 nM Inhibition of PARP1 in human HeLa cells assessed as inhibition of hydrogen peroxide-induced poly(ADP-ribosyl)ation ChEMBL. 20015648
IC50 (binding) = 13 nM Inhibition of human PARP1 by scintillation proximity assay ChEMBL. 20015648

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.