Detailed information for compound 1314340

Basic information

Technical information
  • TDR Targets ID: 1314340
  • Name: 4-[(4-amino-6-oxo-3H-pyrimidin-5-yl)amino]-5- nitrophthalonitrile
  • MW: 297.229 | Formula: C12H7N7O3
  • H donors: 3 H acceptors: 7 LogP: 1.19 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cc([N+](=O)[O-])c(cc1C#N)Nc1c(N)ncnc1O
  • InChi: 1S/C12H7N7O3/c13-3-6-1-8(9(19(21)22)2-7(6)4-14)18-10-11(15)16-5-17-12(10)20/h1-2,5,18H,(H3,15,16,17,20)
  • InChiKey: BEFVEUSSUSIBBH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[(4-amino-6-oxo-3H-pyrimidin-5-yl)amino]-5-nitro-phthalonitrile
  • 4-[(4-amino-6-keto-3H-pyrimidin-5-yl)amino]-5-nitro-phthalonitrile
  • ZINC04625972
  • A3932/0167391

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens EYA transcriptional coactivator and phosphatase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129664 All targets in OG5_129664
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum ko:K01104 protein-tyrosine phosphatase [EC3.1.3.48], putative Get druggable targets OG5_129664 All targets in OG5_129664
Brugia malayi hypothetical protein Get druggable targets OG5_129664 All targets in OG5_129664
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129664 All targets in OG5_129664
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni eyes absent homolog Get druggable targets OG5_129664 All targets in OG5_129664
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0036 0.0016 0.0067
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0154 0.0228 0.1155
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0041 0.0272
Brugia malayi Muscleblind-like protein 0.018 0.0275 0.038
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0875 0.1524 0.5646
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0461 0.0779 0.1074
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0108 0.0145 0.0521
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0154 0.0228 0.1405
Loa Loa (eye worm) phosphatidylinositol 3 0.0367 0.061 0.4003
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0316 0.052 0.3146
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0875 0.1524 0.5556
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.006 0.0059 0.0202
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0298 0.0488 0.1998
Giardia lamblia Telomerase catalytic subunit 0.1527 0.2696 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0043 0.0281
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0154 0.0228 0.0314
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0016 0.0065
Loa Loa (eye worm) hypothetical protein 0.018 0.0275 0.1807
Entamoeba histolytica protein kinase domain containing protein 0.0875 0.1524 1
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0875 0.1524 0.6246
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.003 0.0005 0.0019
Echinococcus multilocularis geminin 0.0205 0.0319 0.1307
Leishmania major telomerase reverse transcriptase, putative 0.1527 0.2696 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.1527 0.2696 1
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.006 0.0059 0.0202
Echinococcus multilocularis peregrin 0.003 0.0005 0.0019
Toxoplasma gondii RNA-directed DNA polymerase 0.1527 0.2696 1
Echinococcus granulosus geminin 0.0205 0.0319 0.1307
Schistosoma mansoni microtubule-associated protein tau 0.1385 0.244 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.006 0.0059 0.0242
Schistosoma mansoni jumonji domain containing protein 0.0077 0.009 0.037
Echinococcus multilocularis microtubule associated protein 2 0.1385 0.244 1
Onchocerca volvulus Alhambra homolog 0.003 0.0005 0.0005
Trichomonas vaginalis CMGC family protein kinase 0.0875 0.1524 1
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0016 0.0067
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0461 0.0779 0.3194
Brugia malayi hypothetical protein 0.0036 0.0016 0.0022
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0316 0.052 0.3146
Entamoeba histolytica protein kinase domain containing protein 0.0875 0.1524 1
Onchocerca volvulus 0.0875 0.1524 0.1524
Echinococcus multilocularis muscleblind protein 1 0.018 0.0275 0.1128
Echinococcus multilocularis PHD finger protein rhinoceros 0.003 0.0005 0.0019
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0817 0.142 0.5818
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0461 0.0779 0.3194
Trypanosoma brucei telomerase reverse transcriptase 0.1527 0.2696 1
Loa Loa (eye worm) hypothetical protein 0.0106 0.0142 0.0934
Brugia malayi jmjC domain containing protein 0.0098 0.0126 0.0174
Entamoeba histolytica hypothetical protein 0.0367 0.061 0.3939
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.006 0.0059 0.0242
Schistosoma mansoni hypothetical protein 0.0205 0.0319 0.1307
Echinococcus multilocularis muscleblind protein 0.018 0.0275 0.1128
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.006 0.0059 0.0081
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0367 0.061 0.3939
Brugia malayi jmjC domain containing protein 0.0036 0.0016 0.0022
Echinococcus granulosus microtubule associated protein 2 0.1385 0.244 1
Schistosoma mansoni phosphatidylinositol 4-kinase 0.006 0.0059 0.0242
Loa Loa (eye worm) hypothetical protein 0.0106 0.0142 0.0934
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0875 0.1524 0.6246
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0154 0.0228 0.1155
Echinococcus granulosus jumonji domain containing protein 0.0041 0.0026 0.0105
Loa Loa (eye worm) hypothetical protein 0.005 0.0041 0.0272
Trichomonas vaginalis CMGC family protein kinase 0.0875 0.1524 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0005 0.0031
Echinococcus multilocularis lysine specific demethylase 5A 0.0036 0.0016 0.0065
Loa Loa (eye worm) phosphatidylinositol 3 0.014 0.0204 0.1336
Brugia malayi PHD-finger family protein 0.003 0.0005 0.0006
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0154 0.0228 0.0641
Echinococcus multilocularis Zinc finger, PHD finger 0.006 0.0059 0.0242
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0447 0.0755 0.4898
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0204 0.0318 0.2003
Echinococcus granulosus PHD finger protein rhinoceros 0.003 0.0005 0.0019
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0098 0.0126 0.0518
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0875 0.1524 0.6246
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.0016 0.0104
Schistosoma mansoni eyes absent homolog 0.0106 0.0142 0.0584
Echinococcus multilocularis jumonji domain containing protein 0.0041 0.0026 0.0105
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0222 0.0351 0.1286
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0098 0.0126 0.0518
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0875 0.1524 0.5556
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0461 0.0779 0.2731
Brugia malayi intracellular kinase 0.0875 0.1524 0.2101
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0013 0.0018
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0154 0.0228 0.0641
Brugia malayi Telomerase reverse transcriptase 0.4064 0.7255 1
Brugia malayi hypothetical protein 0.0106 0.0142 0.0196
Giardia lamblia Kinase, CMGC GSK 0.0875 0.1524 0.5646
Plasmodium falciparum telomerase reverse transcriptase 0.1527 0.2696 1
Plasmodium vivax telomerase reverse transcriptase, putative 0.1527 0.2696 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.1527 0.2696 1
Plasmodium falciparum phosphatidylinositol 3-kinase 0.006 0.0059 0.0202
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0461 0.0779 0.4916
Entamoeba histolytica protein kinase, putative 0.0875 0.1524 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0461 0.0779 0.3194
Brugia malayi Bromodomain containing protein 0.003 0.0005 0.0006
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0016 0.0065
Plasmodium vivax glycogen synthase kinase 3, putative 0.0875 0.1524 0.5646
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0041 0.0057
Echinococcus granulosus lysine specific demethylase 5A 0.0036 0.0016 0.0065
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0298 0.0488 0.1998
Echinococcus granulosus protein kinase shaggy 0.0875 0.1524 0.6246
Entamoeba histolytica phosphatidylinositol-4,5-bisphosphate 3-kinase, putative 0.006 0.0059 0.0283
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0298 0.0488 0.0672
Plasmodium falciparum glycogen synthase kinase 3 0.0875 0.1524 0.5646
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0875 0.1524 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0061 0.0062 0.0404
Giardia lamblia Kinase, CMGC GSK 0.0875 0.1524 0.5646
Echinococcus granulosus muscleblind protein 0.018 0.0275 0.1128
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0041 0.0057
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0154 0.0228 0.1155
Schistosoma mansoni hypothetical protein 0.0205 0.0319 0.1307
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0461 0.0779 0.506
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0016 0.0067
Loa Loa (eye worm) PHD-finger family protein 0.003 0.0005 0.0031
Echinococcus granulosus peregrin 0.003 0.0005 0.0019
Echinococcus multilocularis protein kinase shaggy 0.0875 0.1524 0.6246
Loa Loa (eye worm) hypothetical protein 0.0162 0.0243 0.1594
Schistosoma mansoni hypothetical protein 0.0034 0.0013 0.0053
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0875 0.1524 1
Trypanosoma brucei protein kinase, putative 0.0875 0.1524 0.5556
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.006 0.0059 0.0242
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.014 0.0204 0.0548
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0016 0.0067
Loa Loa (eye worm) hypothetical protein 0.0034 0.0013 0.0084
Loa Loa (eye worm) hypothetical protein 0.018 0.0275 0.1807
Schistosoma mansoni hypothetical protein 0.003 0.0005 0.0019
Entamoeba histolytica phosphatidylinositol 4-kinase, putative 0.006 0.0059 0.0283
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0154 0.0228 0.1405
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0461 0.0779 0.4916
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.006 0.0059 0.0202
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0154 0.0228 0.0935
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.006 0.0059 0.0242
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0461 0.0779 0.4916
Loa Loa (eye worm) hypothetical protein 0.0298 0.0488 0.3199
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0461 0.0779 0.2731
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.006 0.0059 0.0387

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1836 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.8184 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (binding) 12.5893 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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

No literature references available for this target.

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