Detailed information for compound 1186169

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 314.77 | Formula: C16H15ClN4O
  • H donors: 2 H acceptors: 2 LogP: 2.1 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNCc1ccc(cc1)n1cc2c(n1)c(cc(c2)Cl)C(=O)N
  • InChi: 1S/C16H15ClN4O/c1-19-8-10-2-4-13(5-3-10)21-9-11-6-12(17)7-14(16(18)22)15(11)20-21/h2-7,9,19H,8H2,1H3,(H2,18,22)
  • InChiKey: RRHIPMGZRDBDIQ-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
Echinococcus multilocularis poly (adp ribose) polymerase 2 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
Neospora caninum 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
Loa Loa (eye worm) hypothetical protein 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
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 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 granulosus 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 granulosus poly adp ribose polymerase 2 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 granulosus poly ADP ribose polymerase 1 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
Trypanosoma cruzi poly(ADP-ribose) polymerase, 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
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
Trypanosoma congolense 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
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 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 mansoni poly [ADP-ribose] polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Entamoeba histolytica 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
Schistosoma mansoni 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
Schistosoma japonicum Poly [ADP-ribose] polymerase 2, 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 brucei 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
Schistosoma mansoni thyroid hormone receptor 0.0138 0.745 0.7765
Echinococcus granulosus GPCR family 2 0.0016 0.0163 0.017
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.2174 0.2266
Loa Loa (eye worm) hypothetical protein 0.0049 0.2174 0.2792
Echinococcus granulosus poly (ADP ribose) polymerase 0.0027 0.0841 0.0877
Schistosoma mansoni hypothetical protein 0.0016 0.0163 0.017
Trichomonas vaginalis bromodomain-containing protein, putative 0.0042 0.1748 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0163 0.017
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0042 0.1748 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.0139 0.7548 0.7867
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0127 0.6839 0.7129
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1996 0.208
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0163 0.017
Echinococcus multilocularis GPCR, family 2 0.0016 0.0163 0.017
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0163 0.017
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0163 0.0209
Brugia malayi WGR domain containing protein 0.0174 0.9594 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.6446 0.8277
Entamoeba histolytica hypothetical protein 0.0027 0.0841 0.0877
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0163 0.017
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0143 0.7788 0.8117
Schistosoma mansoni hypothetical protein 0.0016 0.0163 0.017
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1996 0.208
Loa Loa (eye worm) hypothetical protein 0.0016 0.0163 0.0209
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0095 0.4925 0.5133
Echinococcus granulosus WGR domain containing protein 0.0054 0.245 0.2554
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0163 0.017
Echinococcus multilocularis poly (ADP ribose) polymerase 0.004 0.1609 0.1677
Schistosoma mansoni hypothetical protein 0.0016 0.0163 0.017
Echinococcus granulosus poly (ADP ribose) polymerase 0.0027 0.0841 0.0877
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.2174 0.2792
Loa Loa (eye worm) hypothetical protein 0.0132 0.712 0.9142
Echinococcus granulosus poly (ADP ribose) polymerase 0.0054 0.245 0.2554
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0174 0.9594 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1996 0.208
Echinococcus granulosus histone acetyltransferase KAT2B 0.0042 0.1748 0.1822
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0163 0.017
Loa Loa (eye worm) hypothetical protein 0.0095 0.4925 0.6324
Plasmodium falciparum histone acetyltransferase GCN5 0.0039 0.1538 0.5
Brugia malayi WGR domain containing protein 0.0095 0.4925 0.5133
Echinococcus multilocularis thyroid hormone receptor alpha 0.0138 0.745 0.7765
Leishmania major hypothetical protein, conserved 0.0023 0.0585 0.5
Entamoeba histolytica acetyltransferase, GNAT family 0.0039 0.1538 0.1603
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0042 0.1748 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1996 0.208
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1996 0.208
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0127 0.6839 0.7129
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0143 0.7788 0.8117
Loa Loa (eye worm) hypothetical protein 0.0023 0.0585 0.0751
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.1996 0.208
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.1996 0.2563
Echinococcus granulosus poly (ADP ribose) polymerase 0.0027 0.0841 0.0877
Brugia malayi MH2 domain containing protein 0.0121 0.6446 0.6719
Brugia malayi acetyltransferase, GNAT family protein 0.0143 0.7788 0.8117
Echinococcus granulosus poly ADP ribose polymerase 1 0.0174 0.9594 1
Schistosoma mansoni hypothetical protein 0.0034 0.1243 0.1296
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0174 0.9594 1
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0095 0.4925 0.5133
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0174 0.9594 1
Leishmania major DNA repair protein, putative 0.0023 0.0585 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.0163 0.017
Loa Loa (eye worm) poly(ADP-ribose) polymerase 0.0068 0.3315 0.4257
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1996 0.208
Loa Loa (eye worm) acetyltransferase 0.0143 0.7788 1
Giardia lamblia Histone acetyltransferase GCN5 0.0039 0.1538 0.5
Echinococcus granulosus poly adp ribose polymerase 2 0.0095 0.4925 0.5133
Trypanosoma brucei poly(adp-ribose) polymerase 0.0095 0.4925 1
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0095 0.4925 1
Onchocerca volvulus DNA ligase 3 homolog 0.0023 0.0585 1
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.6446 0.8277
Loa Loa (eye worm) hypothetical protein 0.0034 0.1243 0.1596
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.1243 0.1296
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1996 0.208
Schistosoma mansoni thyroid hormone receptor 0.0138 0.745 0.7765
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0095 0.4925 1
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0082 0.4156 0.4332
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.2174 0.2266
Schistosoma mansoni hypothetical protein 0.0127 0.6839 0.7129

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 1000 nM Cytotoxicity against human HeLa cells expressing BRCA1 after 7 days by fluorimetric analysis ChEMBL. 20007017
IC50 (binding) = 5 nM Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay ChEMBL. 20007017
IC50 (functional) = 260 nM Cytotoxicity against human BRCA1 deficient HeLa cells after 7 days by fluorimetric analysis ChEMBL. 20007017

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20007017

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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