Detailed information for compound 1787902

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 388.406 | Formula: C18H12N8OS
  • H donors: 3 H acceptors: 6 LogP: 1.49 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cc(ccc1c1cn[nH]c1)NC(=O)Nc1nnc(s1)c1ccncc1
  • InChi: 1S/C18H12N8OS/c19-8-12-7-14(1-2-15(12)13-9-21-22-10-13)23-17(27)24-18-26-25-16(28-18)11-3-5-20-6-4-11/h1-7,9-10H,(H,21,22)(H2,23,24,26,27)
  • InChiKey: PNYZVACPJDKKEE-UHFFFAOYSA-N  


Substructure search Similarity search

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 Werner syndrome, RecQ helicase-like Starlite/ChEMBL References
Homo sapiens Bloom syndrome, RecQ helicase-like Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni blooms syndrome DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus multilocularis ATP dependent DNA helicase Q5 Get druggable targets OG5_126644 All targets in OG5_126644
Neospora caninum hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma mansoni DNA helicase recq5 Get druggable targets OG5_126644 All targets in OG5_126644
Candida albicans DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Trichomonas vaginalis DNA helicase recq1, putative Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium knowlesi ADP-dependent DNA helicase RecQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium falciparum ATP-dependent DNA helicase Q1 Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Candida albicans DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Babesia bovis ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium yoelii ATP-dependent DNA helicase-related Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma brucei gambiense ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Neospora caninum hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Giardia lamblia Sgs1 DNA helicase, putative Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus multilocularis bloom syndrome protein Get druggable targets OG5_126644 All targets in OG5_126644
Trichomonas vaginalis DNA helicase recq, putative Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus granulosus bloom syndrome protein Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium berghei ATP-dependent DNA helicase Q1, putative Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania donovani ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma mansoni DNA helicase recq1 Get druggable targets OG5_126644 All targets in OG5_126644
Entamoeba histolytica recQ family DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium falciparum ADP-dependent DNA helicase RecQ Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania infantum ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Trichomonas vaginalis DNA helicase recq, putative Get druggable targets OG5_126644 All targets in OG5_126644
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma japonicum ko:K03654 ATP-dependent DNA helicase RecQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) RecQ helicase Get druggable targets OG5_126644 All targets in OG5_126644
Cryptosporidium hominis DEAD/DEAH box helicase Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus multilocularis ATP dependent DNA helicase Q1 Get druggable targets OG5_126644 All targets in OG5_126644
Brugia malayi ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus granulosus ATP dependent DNA helicase Q5 Get druggable targets OG5_126644 All targets in OG5_126644
Babesia bovis ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania braziliensis ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus granulosus ATP dependent DNA helicase Q1 Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) ATP-dependent DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Brugia malayi Bloom's syndrome protein homolog Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania mexicana ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium berghei ADP-dependent DNA helicase RecQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium yoelii ATP-dependent DNA helicase recQ-related Get druggable targets OG5_126644 All targets in OG5_126644
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Brugia malayi ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Cryptosporidium parvum RecQ bloom helicase (RNA helicase+hrdc) Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma japonicum Bloom syndrome protein homolog, putative Get druggable targets OG5_126644 All targets in OG5_126644
Treponema pallidum ATP-dependent DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Entamoeba histolytica recQ family helicase, putative Get druggable targets OG5_126644 All targets in OG5_126644
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium knowlesi ATP-dependent DNA helicase Q1, putative Get druggable targets OG5_126644 All targets in OG5_126644
Theileria parva DNA helicase, putative Get druggable targets OG5_126644 All targets in OG5_126644
Theileria parva hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
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
Trichomonas vaginalis penicillin-binding protein, putative 0.0071 0.1347 1
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0023 0.0249 0.0941
Trypanosoma cruzi hypothetical protein, conserved 0.0071 0.1347 1
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0023 0.0249 0.0941
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0037 0.0572 0.3603
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0071 0.1347 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.1347 0.3617
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0037 0.0572 0.3603
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0071 0.1347 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0135 0.1004
Loa Loa (eye worm) hypothetical protein 0.0023 0.0249 0.034
Mycobacterium ulcerans lipase LipD 0.0071 0.1347 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0135 0.1004
Brugia malayi beta-lactamase family protein 0.0071 0.1347 0.8954
Trichomonas vaginalis DNA helicase recq, putative 0.0055 0.0972 0.6051
Loa Loa (eye worm) hypothetical protein 0.0071 0.1347 0.3617
Brugia malayi Bloom's syndrome protein homolog 0.0055 0.0972 0.5899
Schistosoma mansoni hypothetical protein 0.0016 0.0095 0.0703
Trichomonas vaginalis D-aminoacylase, putative 0.0071 0.1347 1
Leishmania major hypothetical protein, conserved 0.0071 0.1347 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0262 0.1048
Echinococcus multilocularis bloom syndrome protein 0.0055 0.0972 0.691
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0071 0.1347 0.3617
Loa Loa (eye worm) hypothetical protein 0.0073 0.1376 0.3705
Loa Loa (eye worm) hypothetical protein 0.0071 0.1347 0.3617
Trichomonas vaginalis penicillin-binding protein, putative 0.0071 0.1347 1
Mycobacterium ulcerans beta-lactamase 0.0071 0.1347 0.5
Echinococcus granulosus bloom syndrome protein 0.0055 0.0972 0.691
Entamoeba histolytica recQ family helicase, putative 0.0029 0.0399 1
Brugia malayi PHD-finger family protein 0.0026 0.0317 0.0552
Loa Loa (eye worm) hypothetical protein 0.0044 0.0727 0.1767
Plasmodium vivax hypothetical protein, conserved 0.0071 0.1347 1
Mycobacterium leprae conserved hypothetical protein 0.0071 0.1347 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0071 0.1347 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0071 0.1347 1
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0023 0.0249 0.0941
Schistosoma mansoni bromodomain containing protein 0.0065 0.1204 0.894
Schistosoma mansoni hypothetical protein 0.0021 0.0218 0.1618
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0048 0.0823 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0262 0.1048
Loa Loa (eye worm) beta-lactamase 0.0071 0.1347 0.3617
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0023 0.0249 0.0941
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0023 0.0249 0.1851
Schistosoma mansoni zinc finger protein 0.002 0.0194 0.1437
Brugia malayi Bromodomain containing protein 0.0039 0.0626 0.3077
Loa Loa (eye worm) hypothetical protein 0.0166 0.3485 1
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0029 0.0399 0.2429
Loa Loa (eye worm) hypothetical protein 0.0042 0.0683 0.1635
Trichomonas vaginalis esterase, putative 0.0071 0.1347 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0628 0.1471
Mycobacterium leprae Probable lipase LipE 0.0071 0.1347 0.5
Echinococcus granulosus zinc finger protein 0.002 0.0194 0.0481
Giardia lamblia Sgs1 DNA helicase, putative 0.0023 0.0249 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0071 0.1347 0.5
Schistosoma mansoni DNA helicase recq1 0.0023 0.0249 0.1851
Onchocerca volvulus 0.0071 0.1347 0.5
Onchocerca volvulus 0.0071 0.1347 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0071 0.1347 0.8954
Loa Loa (eye worm) hypothetical protein 0.0071 0.1347 0.3617
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0061 0.1121 0.8139
Schistosoma mansoni blooms syndrome DNA helicase 0.0043 0.0713 0.5296
Trichomonas vaginalis DNA helicase recq1, putative 0.0055 0.0972 0.6051
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0135 0.1004
Schistosoma mansoni zinc finger protein 0.0016 0.0095 0.0703
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0135 0.1004
Loa Loa (eye worm) RecQ helicase 0.0055 0.0972 0.2499
Toxoplasma gondii ABC1 family protein 0.0071 0.1347 1
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0023 0.0249 0.034
Onchocerca volvulus 0.0071 0.1347 0.5
Mycobacterium ulcerans hypothetical protein 0.0071 0.1347 0.5
Brugia malayi Bromodomain containing protein 0.0077 0.1475 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.1347 0.3617
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0029 0.0399 0.2429
Trypanosoma cruzi hypothetical protein, conserved 0.0071 0.1347 1
Brugia malayi beta-lactamase 0.0071 0.1347 0.8954
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0262 0.1946
Schistosoma mansoni DNA helicase recq5 0.0023 0.0249 0.1851
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0023 0.0249 0.1851
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0061 0.1121 0.8139
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0029 0.0399 0.2429
Loa Loa (eye worm) hypothetical protein 0.0071 0.1347 0.3617
Trichomonas vaginalis D-aminoacylase, putative 0.0071 0.1347 1
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0218 0.0247
Echinococcus multilocularis beta LACTamase domain containing family member 0.0071 0.1347 1
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.0149 0.0042
Trypanosoma brucei hypothetical protein, conserved 0.0071 0.1347 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0037 0.0564 0.4186
Trichomonas vaginalis D-aminoacylase, putative 0.0071 0.1347 1
Echinococcus multilocularis zinc finger protein 0.002 0.0194 0.0481
Brugia malayi beta-lactamase family protein 0.0071 0.1347 0.8954

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.1 uM Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay ChEMBL. 24012121
IC50 (binding) = 7.1 uM Inhibition of WRN (unknown origin) by gel-based DNA unwinding assay ChEMBL. 24012121
IC50 (binding) > 50 uM Inhibition of RECQ1 (unknown origin) by gel-based DNA unwinding assay ChEMBL. 24012121
Inhibition (binding) Inhibition of BLM (unknown origin) binding to single-stranded DNA by fluorescence polarization analysis ChEMBL. 24012121
Inhibition (binding) Competitive inhibition of BLM (unknown origin) using ATP by Lineweaver-Burk double reciprocal plot analysis ChEMBL. 24012121
T1/2 (ADMET) > 80 min Half life in mouse liver microsomes in presence of NADPH ChEMBL. 24012121

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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