Detailed information for compound 1598671

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 580.448 | Formula: C22H28F3N4O9P
  • H donors: 3 H acceptors: 5 LogP: -1.56 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.CC(OC(=O)[C@H](Cc1ccc(cc1)OP1(=O)CO[C@H](CO1)Cn1ccc(nc1=O)N)N)C
  • InChi: 1S/C20H27N4O7P.C2HF3O2/c1-13(2)30-19(25)17(21)9-14-3-5-15(6-4-14)31-32(27)12-28-16(11-29-32)10-24-8-7-18(22)23-20(24)26;3-2(4,5)1(6)7/h3-8,13,16-17H,9-12,21H2,1-2H3,(H2,22,23,26);(H,6,7)/t16-,17-,32?;/m0./s1
  • InChiKey: IHPIWWSCALWUBV-NTHAZWSQSA-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
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0038 0.0663 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.2641 0.2119
Schistosoma mansoni survival motor neuron protein 0.005 0.1053 0.0418
Onchocerca volvulus 0.005 0.1053 0.9094
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0097 0.2641 0.287
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0106 0.2942 1
Loa Loa (eye worm) inositol-1 0.0038 0.0663 0.0834
Brugia malayi Inositol-1 0.0038 0.0663 0.0559
Loa Loa (eye worm) mbt repeat family protein 0.0052 0.1133 0.1459
Echinococcus granulosus survival motor neuron protein 1 0.0244 0.7556 1
Trichomonas vaginalis CMGC family protein kinase 0.0106 0.2942 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.1053 0.1094
Schistosoma mansoni hypothetical protein 0.005 0.1053 0.0418
Schistosoma mansoni hypothetical protein 0.0185 0.5589 0.5276
Echinococcus granulosus geminin 0.0185 0.5589 0.7146
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.1485 0.4577
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0052 0.1133 0.0503
Echinococcus granulosus polycomb protein SCMH1 0.0052 0.1133 0.0682
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.1485 0.1192
Trichomonas vaginalis CMGC family protein kinase 0.0106 0.2942 1
Plasmodium falciparum acyl-CoA synthetase 0.0019 0.0035 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0097 0.2641 0.3465
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0097 0.2641 0.287
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0026 0.0255 0.1514
Giardia lamblia Kinase, CMGC MAPK 0.0106 0.2942 0.5
Echinococcus granulosus SAM and MBT domain containing protein 0.0052 0.1133 0.0682
Echinococcus multilocularis SAM and MBT domain containing protein 0.0052 0.1133 0.0682
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.1485 1
Loa Loa (eye worm) MBCTL1 0.0059 0.1374 0.1781
Brugia malayi mbt repeat family protein 0.0052 0.1133 0.1203
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0106 0.2942 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0106 0.2942 0.3865
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0026 0.0255 0.1716
Echinococcus granulosus histone acetyltransferase MYST2 0.0059 0.1374 0.1032
Echinococcus multilocularis histone acetyltransferase MYST2 0.0059 0.1374 0.1032
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.1485 0.088
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0019 0.0035 0.5
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0052 0.1133 1
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.1485 0.088
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0034 0.0529 0.3565
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.1485 1
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0206 0.6267 0.813
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0026 0.0255 0.1514
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0106 0.2942 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0038 0.0663 0.433
Schistosoma mansoni sex comb on midleg homolog 0.0052 0.1133 0.0503
Loa Loa (eye worm) hypothetical protein 0.0026 0.0255 0.0292
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0106 0.2942 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0106 0.2942 1
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.1485 0.3605
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.2641 0.2119
Echinococcus multilocularis polycomb protein SCMH1 0.0052 0.1133 0.0682
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0663 0.1519
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0255 0.1514
Loa Loa (eye worm) hypothetical protein 0.0026 0.0255 0.0292
Echinococcus multilocularis survival motor neuron protein 1 0.0244 0.7556 1
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0059 0.1374 0.1032
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0206 0.6267 0.813
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0019 0.0035 0.0239
Loa Loa (eye worm) hypothetical protein 0.0244 0.7556 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0059 0.1374 0.0762
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0097 0.2641 0.287
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.1485 0.1192
Echinococcus granulosus mitogen activated protein kinase 3 0.0106 0.2942 0.3306
Mycobacterium ulcerans hypothetical protein 0.0026 0.0255 0.1514
Echinococcus multilocularis geminin 0.0185 0.5589 0.7146
Trichomonas vaginalis CMGC family protein kinase 0.0106 0.2942 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0026 0.0255 0.1514
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0097 0.2641 0.3269
Loa Loa (eye worm) hypothetical protein 0.0026 0.0255 0.0292
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.1485 1
Onchocerca volvulus 0.0052 0.1133 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0255 0.1514
Schistosoma mansoni serine/threonine protein kinase 0.0106 0.2942 0.2441
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.1485 1
Trichomonas vaginalis CMGC family protein kinase 0.0106 0.2942 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0097 0.2641 0.287
Trypanosoma brucei protein kinase, putative 0.0106 0.2942 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0106 0.2942 1
Echinococcus granulosus mitogen activated protein kinase 0.0106 0.2942 0.3306
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0059 0.1374 0.1032
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0034 0.0529 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.1374 0.1781
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0038 0.0663 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0106 0.2942 1
Brugia malayi MAP kinase sur-1 0.0106 0.2942 0.3681
Brugia malayi mbt repeat family protein 0.0052 0.1133 0.1203
Plasmodium vivax acyl-CoA synthetase, putative 0.0019 0.0035 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.0106 0.2942 0.3306
Brugia malayi hypothetical protein 0.0244 0.7556 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.1133 0.1459
Schistosoma mansoni sex comb on midleg homolog 0.0052 0.1133 0.0503
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0255 0.1514
Echinococcus multilocularis mitogen activated protein kinase 3 0.0106 0.2942 0.3306
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0059 0.1374 0.1534
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0106 0.2942 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0026 0.0255 0.1514
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.2641 0.2119
Schistosoma mansoni hypothetical protein 0.0185 0.5589 0.5276
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0026 0.0255 0.1716

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) > 100 uM Cytotoxicity against human KB cells after 48 hrs by crystal violet staining based spectrophotometric analysis ChEMBL. 21812420
IC50 (ADMET) > 100 uM Cytotoxicity against HFF cells after 48 hrs by visual cytotoxicity observation assay ChEMBL. 21812420

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

No literature references available for this target.

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