Detailed information for compound 1131038

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 527.55 | Formula: C28H26FN7O3
  • H donors: 3 H acceptors: 4 LogP: 4.54 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1cc(nn1c1ccc(cc1)C)C(C)(C)C)Nc1ccc(cc1F)Oc1ccnc2c1ncc(=O)[nH]2
  • InChi: 1S/C28H26FN7O3/c1-16-5-7-17(8-6-16)36-23(14-22(35-36)28(2,3)4)33-27(38)32-20-10-9-18(13-19(20)29)39-21-11-12-30-26-25(21)31-15-24(37)34-26/h5-15H,1-4H3,(H,30,34,37)(H2,32,33,38)
  • InChiKey: VLASGDMSOKSPOZ-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
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0039 0.0459 0.2243
Trypanosoma brucei DNA polymerase IV, putative 0.0085 0.1407 0.511
Brugia malayi polk-prov protein 0.0026 0.0185 0.0185
Entamoeba histolytica deoxycytidyl transferase, putative 0.0085 0.1407 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0039 0.0442 0.1348
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.1022 0.7209
Giardia lamblia DINP protein human, muc B family 0.0085 0.1407 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0085 0.1407 0.4415
Schistosoma mansoni ferritin 0.0019 0.0029 0.0043
Loa Loa (eye worm) glutathione reductase 0.0039 0.0459 0.0442
Trypanosoma brucei unspecified product 0.0058 0.0857 0.281
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0141 0.0482
Mycobacterium ulcerans hypothetical protein 0.0026 0.0185 0.1132
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0066 0.1022 0.3192
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0039 0.0459 0.3121
Echinococcus granulosus ubiquitin specific protease 41 0.0039 0.0459 0.1402
Echinococcus multilocularis ubiquitin specific protease 41 0.0039 0.0459 0.1402
Leishmania major DNA polymerase eta, putative 0.0082 0.1354 0.489
Loa Loa (eye worm) cytochrome P450 family protein 0.0053 0.0749 0.0733
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0019 0.0029 0.5
Plasmodium vivax glutathione reductase, putative 0.0039 0.0459 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0085 0.1407 0.511
Echinococcus multilocularis thioredoxin glutathione reductase 0.004 0.047 0.1438
Loa Loa (eye worm) hypothetical protein 0.014 0.2577 0.2564
Schistosoma mansoni apoferritin-2 0.0019 0.0029 0.0043
Echinococcus granulosus expressed protein 0.0019 0.0029 0.0035
Trypanosoma brucei trypanothione reductase 0.0039 0.0459 0.1147
Schistosoma mansoni terminal deoxycytidyl transferase 0.0085 0.1407 0.5429
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0141 0.0392
Loa Loa (eye worm) thioredoxin reductase 0.0039 0.0459 0.0442
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0085 0.1407 0.1392
Trypanosoma cruzi DNA polymerase eta, putative 0.0082 0.1354 0.489
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0039 0.0459 0.1402
Trypanosoma brucei DNA polymerase kappa, putative 0.0058 0.0857 0.281
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0066 0.1022 0.5856
Loa Loa (eye worm) hypothetical protein 0.0076 0.1223 0.1208
Trypanosoma brucei DNA polymerase kappa, putative 0.0085 0.1407 0.511
Brugia malayi ImpB/MucB/SamB family protein 0.014 0.2577 0.2577
Brugia malayi Muscleblind-like protein 0.0168 0.3165 0.3165
Trypanosoma brucei DNA polymerase kappa, putative 0.0085 0.1407 0.511
Loa Loa (eye worm) hypothetical protein 0.0044 0.055 0.0533
Trypanosoma cruzi DNA polymerase eta, putative 0.014 0.2577 1
Brugia malayi hypothetical protein 0.0027 0.0201 0.0201
Treponema pallidum bacterioferrin (TpF1) 0.0019 0.0029 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.009 0.1515 0.8763
Trypanosoma brucei unspecified product 0.0058 0.0857 0.281
Plasmodium falciparum thioredoxin reductase 0.0039 0.0459 1
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0039 0.0459 0.1146
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0066 0.1022 0.3192
Trypanosoma brucei DNA polymerase eta, putative 0.014 0.2577 1
Mycobacterium ulcerans DNA polymerase IV 0.0085 0.1407 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0085 0.1407 0.511
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.1022 0.7209
Mycobacterium tuberculosis Probable reductase 0.009 0.1515 0.8763
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.009 0.1515 0.8763
Leishmania major trypanothione reductase 0.0039 0.0459 0.1147
Trypanosoma brucei DNA polymerase kappa, putative 0.0085 0.1407 0.511
Schistosoma mansoni ferritin light chain 0.0019 0.0029 0.0043
Trypanosoma brucei DNA polymerase kappa, putative 0.0085 0.1407 0.511
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0039 0.0442 0.1348
Schistosoma mansoni DNA polymerase eta 0.014 0.2577 1
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0201 0.0587
Trypanosoma brucei DNA polymerase IV, putative 0.0085 0.1407 0.511
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.0098 0.0081
Brugia malayi Bromodomain containing protein 0.008 0.1319 0.1319
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0141 0.0392
Loa Loa (eye worm) hypothetical protein 0.0041 0.0496 0.048
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0064 0.0976 0.3044
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.01 0.1725 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.009 0.1515 0.8763
Echinococcus multilocularis muscleblind protein 0.0168 0.3165 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0085 0.1407 0.511
Brugia malayi Bromodomain containing protein 0.0041 0.0495 0.0495
Trypanosoma brucei DNA polymerase kappa, putative 0.0085 0.1407 0.511
Echinococcus granulosus zinc finger protein 0.0021 0.0074 0.018
Echinococcus multilocularis ferritin 0.0019 0.0029 0.0035
Loa Loa (eye worm) hypothetical protein 0.0168 0.3165 0.3153
Mycobacterium tuberculosis Conserved hypothetical protein 0.0085 0.1407 0.8123
Loa Loa (eye worm) hypothetical protein 0.0026 0.0185 0.0167
Plasmodium vivax thioredoxin reductase, putative 0.0039 0.0459 1
Trypanosoma brucei DNA polymerase IV, putative 0.0085 0.1407 0.511
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0039 0.0459 0.1724
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0039 0.0459 0.1146
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0201 0.0067
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.01 0.1725 1
Mycobacterium ulcerans DNA polymerase IV 0.0085 0.1407 1
Brugia malayi glutathione reductase 0.0039 0.0459 0.0459
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0495 1 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0039 0.0459 0.2537
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.009 0.1515 0.8763
Plasmodium falciparum glutathione reductase 0.0039 0.0459 1
Trypanosoma cruzi trypanothione reductase, putative 0.0039 0.0459 0.1147
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0201 0.0138
Trypanosoma cruzi DNA polymerase kappa, putative 0.0085 0.1407 0.511
Schistosoma mansoni ferritin 0.0019 0.0029 0.0043
Brugia malayi ImpB/MucB/SamB family protein 0.0085 0.1407 0.1407
Brugia malayi Thioredoxin reductase 0.0039 0.0459 0.0459
Schistosoma mansoni zinc finger protein 0.0021 0.0074 0.0221
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0039 0.0459 0.0459
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0082 0.1354 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0085 0.1407 1
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.1022 0.3926
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0201 0.0067
Loa Loa (eye worm) hypothetical protein 0.0027 0.0201 0.0183
Leishmania major hypothetical protein, conserved 0.0027 0.0201 0.0067
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0039 0.0459 0.3121
Echinococcus multilocularis dna polymerase kappa 0.0085 0.1407 0.4415
Toxoplasma gondii aldehyde dehydrogenase 0.0066 0.1022 0.7161
Loa Loa (eye worm) hypothetical protein 0.0046 0.0592 0.0576
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0085 0.1407 0.5429
Toxoplasma gondii thioredoxin reductase 0.0039 0.0459 0.2346
Echinococcus granulosus ferritin 0.0019 0.0029 0.0035
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.01 0.1725 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0085 0.1407 0.511
Schistosoma mansoni bromodomain containing protein 0.0068 0.1056 0.4058
Schistosoma mansoni ferritin light chain 0.0019 0.0029 0.0043
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.1022 0.7209
Echinococcus granulosus muscleblind protein 0.0168 0.3165 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0201 0.0067
Loa Loa (eye worm) hypothetical protein 0.0039 0.0459 0.0442
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0459 0.3121
Leishmania major DNA polymerase kappa, putative 0.0085 0.1407 0.511
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0064 0.0976 0.3044
Trypanosoma brucei unspecified product 0.0085 0.1407 0.511
Mycobacterium tuberculosis Probable oxidoreductase 0.01 0.1725 1
Loa Loa (eye worm) hypothetical protein 0.0168 0.3165 0.3153
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0039 0.0459 0.1724
Loa Loa (eye worm) bromodomain containing protein 0.0019 0.0031 0.0014
Trypanosoma cruzi DNA polymerase kappa, putative 0.0085 0.1407 0.511
Leishmania major DNA polymerase eta, putative 0.014 0.2577 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0085 0.1407 0.4415
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0039 0.0459 0.1146
Trypanosoma cruzi DNA polymerase kappa, putative 0.0085 0.1407 0.511
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0201 0.0587
Schistosoma mansoni hypothetical protein 0.0022 0.0098 0.0314
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0039 0.0459 0.1402
Brugia malayi PHD-finger family protein 0.0027 0.0194 0.0194
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0201 0.0587
Trichomonas vaginalis DNA polymerase eta, putative 0.0085 0.1407 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0058 0.0857 0.281
Trypanosoma brucei DNA polymerase kappa, putative 0.0085 0.1407 0.511
Trypanosoma brucei DNA polymerase kappa, putative 0.0058 0.0857 0.281
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0039 0.0459 0.1402
Echinococcus granulosus thioredoxin glutathione reductase 0.004 0.047 0.1438
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0039 0.0459 0.1146
Echinococcus granulosus dna polymerase kappa 0.0085 0.1407 0.4415
Schistosoma mansoni ferritin 0.0019 0.0029 0.0043
Echinococcus multilocularis zinc finger protein 0.0021 0.0074 0.018
Schistosoma mansoni ferritin 0.0019 0.0029 0.0043
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0039 0.0459 0.1402
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.1022 0.3926
Trypanosoma brucei DNA polymerase kappa, putative 0.0085 0.1407 0.511
Echinococcus multilocularis dna polymerase eta 0.014 0.2577 0.8132
Mycobacterium tuberculosis Probable dehydrogenase 0.009 0.1515 0.8763
Schistosoma mansoni apoferritin-2 0.0019 0.0029 0.0043
Mycobacterium tuberculosis Putative ferredoxin reductase 0.009 0.1515 0.8763
Echinococcus multilocularis muscleblind protein 1 0.0168 0.3165 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0066 0.1022 0.3502
Brugia malayi Cytochrome P450 family protein 0.0053 0.0749 0.0749
Schistosoma mansoni DNA polymerase IV / kappa 0.0026 0.0185 0.0653
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0085 0.1407 0.8123
Trypanosoma brucei DNA polymerase kappa, putative 0.0085 0.1407 0.511
Echinococcus multilocularis expressed protein 0.0019 0.0029 0.0035
Echinococcus granulosus dna polymerase eta 0.014 0.2577 0.8132

Activities

Activity type Activity value Assay description Source Reference
Cmax (ADMET) = 33640 nM Cmax in C57BL/cAnNCrl mouse at 10 mg/kg, po ChEMBL. 20597484
F (ADMET) = 24 % Oral bioavailability in C57BL/cAnNCrl mouse at 10 mg/kg ChEMBL. 20597484
T1/2 (ADMET) = 5.9 hr Half life in C57BL/cAnNCrl mouse at 10 mg/kg, po ChEMBL. 20597484
Tmax (ADMET) = 3 hr Tmax in C57BL/cAnNCrl mouse at 10 mg/kg, po ChEMBL. 20597484

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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