Detailed information for compound 1579254

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 374.121 | Formula: C8H14Cl2N7O4P
  • H donors: 6 H acceptors: 6 LogP: -0.3 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: NC(=N)NC(=O)c1nc(Cl)c(nc1N)NCCP(=O)(O)O.Cl
  • InChi: 1S/C8H13ClN7O4P.ClH/c9-4-6(13-1-2-21(18,19)20)15-5(10)3(14-4)7(17)16-8(11)12;/h1-2H2,(H3,10,13,15)(H2,18,19,20)(H4,11,12,16,17);1H
  • InChiKey: IEYXFTAJEIDRIQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Onchocerca volvulus 0.0492 0.1351 0.3854
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0559 0.1627 0.1627
Echinococcus multilocularis dihydrofolate reductase 0.2603 1 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0375 0.0872 0.1102
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0205 0.0178 0.0178
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0348 0.0763 0.0749
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0526 0.1493 0.1481
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0341 0.0736 0.0765
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0559 0.1627 0.1627
Loa Loa (eye worm) hypothetical protein 0.0295 0.0545 0.0374
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0526 0.1493 0.1481
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0205 0.0178 0.0164
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0165 0.0014 0.0014
Mycobacterium ulcerans Type I modular polyketide synthase 0.0526 0.1493 0.1493
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1252 0.4466 0.5
Echinococcus granulosus dihydrofolate reductase 0.2603 1 1
Loa Loa (eye worm) fatty acid synthase 0.0519 0.1464 0.131
Mycobacterium ulcerans Type I modular polyketide synthase 0.0526 0.1493 0.1493
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0492 0.1351 0.1351
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0526 0.1493 0.1493
Mycobacterium ulcerans polyketide synthase 0.0526 0.1493 0.1493
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0423 0.1072 0.1072
Mycobacterium tuberculosis Probable thioesterase TesA 0.0439 0.1133 0.1133
Loa Loa (eye worm) hypothetical protein 0.0884 0.2958 0.2831
Schistosoma mansoni dihydrofolate reductase 0.2603 1 1
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0787 0.2559 0.2559
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0559 0.1627 0.1615
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0526 0.1493 0.1493
Mycobacterium ulcerans polyketide synthase Pks9 0.0348 0.0763 0.0763
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1252 0.4466 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.051 0.1427 0.1427
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0299 0.0563 0.0563
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0559 0.1627 0.1615
Onchocerca volvulus Fatty acid synthase homolog 0.0949 0.3223 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0559 0.1627 0.1627
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1252 0.4466 0.5
Mycobacterium ulcerans polyketide synthase Pks13 0.0787 0.2559 0.2559
Mycobacterium ulcerans fatty acid synthase Fas 0.0165 0.0014 0.0014
Brugia malayi Dihydrofolate reductase 0.2603 1 1
Mycobacterium ulcerans thioesterase 0.0439 0.1133 0.1133
Mycobacterium leprae Probable polyketide synthase Pks1 0.0559 0.1627 0.1615
Mycobacterium leprae Polyketide synthase Pks13 0.0787 0.2559 0.2548
Brugia malayi AMP-binding enzyme family protein 0.0492 0.1351 0.1351
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0439 0.1133 0.1121
Brugia malayi thymidylate synthase 0.0205 0.0178 0.0178
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0492 0.1351 0.1195
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.2603 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1252 0.4466 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0423 0.1072 0.1059
Chlamydia trachomatis dihydrofolate reductase 0.2603 1 0.5
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0998 0.3423 0.3423
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1252 0.4466 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0526 0.1493 0.1493
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0787 0.2559 0.2559
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0213 0.0209 0.0209
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0181 0.0078 0.0078
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.2603 1 1
Loa Loa (eye worm) dihydrofolate reductase 0.2603 1 1
Loa Loa (eye worm) acyl carrier protein 0.0242 0.0328 0.0153
Mycobacterium ulcerans thymidylate synthase 0.0205 0.0178 0.0178
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.043 0.11 0.11
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0526 0.1493 0.1493
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0378 0.0886 0.0886
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0559 0.1627 0.1627
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0559 0.1627 0.1627
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.2603 1 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0526 0.1493 0.1493
Onchocerca volvulus 0.0916 0.3089 0.956
Toxoplasma gondii type I fatty acid synthase, putative 0.0559 0.1627 0.2971
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1252 0.4466 0.5
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0526 0.1493 0.1493
Mycobacterium ulcerans polyketide synthase 0.0559 0.1627 0.1627
Mycobacterium tuberculosis Polyketide synthase Pks2 0.051 0.1427 0.1427
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0348 0.0763 0.0763
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0423 0.1072 0.1072
Mycobacterium ulcerans thioesterase TesA 0.0439 0.1133 0.1133

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 1000 uM Inhibition of urokinase-type plasminogen activator ChEMBL. 21978672

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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