Detailed information for compound 820510

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 511.358 | Formula: C21H18BrF3N4OS
  • H donors: 1 H acceptors: 2 LogP: 5.44 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1nn2c(c1Br)NC(CC2C(F)(F)F)c1cccs1)N1CCCc2c1cccc2
  • InChi: 1S/C21H18BrF3N4OS/c22-17-18(20(30)28-9-3-6-12-5-1-2-7-14(12)28)27-29-16(21(23,24)25)11-13(26-19(17)29)15-8-4-10-31-15/h1-2,4-5,7-8,10,13,16,26H,3,6,9,11H2
  • InChiKey: GRSLXVRDDQYUPO-UHFFFAOYSA-N  

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
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0063 0.0179
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0305 0.3341 1
Echinococcus granulosus neuropeptide receptor A26 0.0466 0.5205 1
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0037 0.0232 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0022 0.0063 0.0179
Toxoplasma gondii LsmAD domain-containing protein 0.0029 0.0143 0.0418
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0146 0.1493 0.2864
Schistosoma mansoni DNA polymerase eta 0.0022 0.0063 0.0179
Toxoplasma gondii isocitrate dehydrogenase 0.0305 0.3341 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0305 0.3341 1
Echinococcus granulosus dna polymerase kappa 0.0022 0.0063 0.0115
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0022 0.0063 0.006
Leishmania major DNA polymerase eta, putative 0.0022 0.0063 0.0179
Brugia malayi Cytochrome P450 family protein 0.0034 0.0201 0.0592
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0305 0.3341 1
Mycobacterium tuberculosis Probable 3-isopropylmalate dehydrogenase LeuB (beta-IPM dehydrogenase) (IMDH) (3-IPM-DH) 0.0037 0.0232 0.0685
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0063 0.0179
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0037 0.0232 0.0685
Echinococcus multilocularis survival motor neuron protein 1 0.0238 0.2565 0.2563
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0063 0.0179
Schistosoma mansoni survival motor neuron protein 0.0049 0.0366 0.1086
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0037 0.0232 0.0229
Loa Loa (eye worm) hypothetical protein 0.0022 0.0063 0.0189
Brugia malayi hypothetical protein 0.0019 0.0022 0.0056
Leishmania major isocitrate dehydrogenase, putative 0.0037 0.0232 0.0685
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0037 0.0232 0.0229
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.0037 0.0232 0.0695
Loa Loa (eye worm) cytochrome P450 0.0017 0.0003 0.001
Echinococcus multilocularis neuropeptide receptor A26 0.0466 0.5205 0.5204
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.0512 0.1523
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.0512 0.1523
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0305 0.3341 0.6415
Loa Loa (eye worm) hypothetical protein 0.005 0.0385 0.1152
Mycobacterium ulcerans DNA polymerase IV 0.0022 0.0063 0.1175
Echinococcus multilocularis neuropeptide s receptor 0.0466 0.5205 0.5204
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0063 0.0179
Loa Loa (eye worm) hypothetical protein 0.0029 0.0143 0.0428
Loa Loa (eye worm) hypothetical protein 0.0037 0.0232 0.0695
Schistosoma mansoni isocitrate dehydrogenase 0.0037 0.0232 0.0685
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0146 0.1493 0.447
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0037 0.0232 0.0685
Leishmania major hypothetical protein, conserved 0.0029 0.0143 0.0418
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0305 0.3341 0.3338
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0063 0.0179
Brugia malayi hypothetical protein 0.0029 0.0143 0.0418
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0385 0.1143
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0063 0.0179
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0063 0.0179
Echinococcus granulosus neuropeptide s receptor 0.0466 0.5205 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0063 0.0179
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0305 0.3341 0.3338
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0146 0.1493 0.4465
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.0143 0.0418
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0143 0.0418
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0146 0.1493 0.2864
Brugia malayi Probable isocitrate dehydrogenase 0.0037 0.0232 0.0685
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0022 0.0063 0.0179
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0063 0.0179
Schistosoma mansoni terminal deoxycytidyl transferase 0.0022 0.0063 0.0179
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0385 0.1152
Leishmania major DNA polymerase kappa, putative 0.0022 0.0063 0.0179
Trypanosoma cruzi cytochrome P450, putative 0.0034 0.0201 0.0592
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0305 0.3341 1
Schistosoma mansoni hypothetical protein 0.0049 0.0366 0.1086
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0034 0.0201 0.3888
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0512 0.1523
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0022 0.0063 0.0189
Brugia malayi hypothetical protein 0.0238 0.2565 0.7677
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0305 0.3341 0.3338
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0146 0.1493 0.4465
Brugia malayi Isocitrate dehydrogenase 0.0305 0.3341 1
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0037 0.0232 1
Brugia malayi isocitrate dehydrogenase 0.0305 0.3341 1
Echinococcus granulosus survival motor neuron protein 1 0.0238 0.2565 0.4925
Entamoeba histolytica tartrate dehydrogenase, putative 0.0037 0.0232 1
Brugia malayi Cytochrome P450 family protein 0.0034 0.0201 0.0592
Trypanosoma brucei DNA polymerase eta, putative 0.0022 0.0063 0.0179
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0512 0.1523
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0385 0.1143
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0037 0.0232 0.044
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0143 0.0418
Loa Loa (eye worm) cytochrome P450 family protein 0.0074 0.0657 0.1966
Schistosoma mansoni unc-13 (munc13) 0.0037 0.0232 0.0685
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0037 0.0232 0.4498
Echinococcus multilocularis isocitrate dehydrogenase 0.0305 0.3341 0.3338
Trypanosoma brucei unspecified product 0.0022 0.0063 0.0179
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0512 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0022 0.0063 0.0115
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0146 0.1493 0.4465
Loa Loa (eye worm) cytochrome P450 family protein 0.0034 0.0201 0.0602
Brugia malayi Cytochrome P450 family protein 0.0074 0.0657 0.1958
Loa Loa (eye worm) CYP4Cod1 0.0034 0.0201 0.0602
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0063 0.0179
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0512 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0305 0.3341 1
Onchocerca volvulus 0.0049 0.0366 0.5
Echinococcus multilocularis dna polymerase eta 0.0022 0.0063 0.006
Loa Loa (eye worm) cytochrome P450 family protein 0.0034 0.0201 0.0602
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0305 0.3341 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0146 0.1493 0.149
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0305 0.3341 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0063 0.0179
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.0512 0.0509
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0146 0.1493 0.4465
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0512 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0063 0.0179
Leishmania major cytochrome p450-like protein 0.0034 0.0201 0.0592
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0037 0.0232 0.044
Echinococcus granulosus dna polymerase eta 0.0022 0.0063 0.0115
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0305 0.3341 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0022 0.0063 0.0179
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.0512 0.1523
Loa Loa (eye worm) hypothetical protein 0.0238 0.2565 0.7679
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0305 0.3341 0.3338
Toxoplasma gondii isocitrate dehydrogenase 0.0305 0.3341 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0146 0.1493 0.149
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0305 0.3341 1
Echinococcus multilocularis dna polymerase kappa 0.0022 0.0063 0.006
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0063 0.0179
Schistosoma mansoni hypothetical protein 0.0034 0.02 0.0591
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.02 0.0591
Trypanosoma cruzi cytochrome P450, putative 0.0034 0.0201 0.0592
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0063 0.0179
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0037 0.0232 0.0685
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0063 0.0179
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0063 0.0179
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.0512 0.0977
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0022 0.0063 0.0179
Mycobacterium ulcerans DNA polymerase IV 0.0022 0.0063 0.1175
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0037 0.0232 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0022 0.0063 0.0179
Trypanosoma brucei cytochrome P450, putative 0.0034 0.0201 0.0592
Brugia malayi Probable isocitrate dehydrogenase 0.0037 0.0232 0.0685
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0063 0.0179
Loa Loa (eye worm) hypothetical protein 0.0034 0.02 0.06
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0063 0.0179
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.0366 0.1086
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0305 0.3341 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0063 0.0179
Giardia lamblia DINP protein human, muc B family 0.0022 0.0063 0.5
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0037 0.0232 0.0685

Activities

No activities found for this compound.

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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