Detailed information for compound 1836176

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.45 | Formula: C23H21FN6O2
  • H donors: 2 H acceptors: 4 LogP: 3.05 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cn1)c1cnc2c(c1)nc([nH]2)c1cc(ccc1F)NC(=O)N1CCCC1
  • InChi: 1S/C23H21FN6O2/c1-32-20-7-4-14(12-25-20)15-10-19-22(26-13-15)29-21(28-19)17-11-16(5-6-18(17)24)27-23(31)30-8-2-3-9-30/h4-7,10-13H,2-3,8-9H2,1H3,(H,27,31)(H,26,28,29)
  • InChiKey: ZJOXEGAXSAPIHE-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
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0069 0.0143 0.0143
Loa Loa (eye worm) jmjC domain-containing protein 0.0085 0.0216 0.0613
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0066 0.0133 0.0116
Loa Loa (eye worm) MH2 domain-containing protein 0.027 0.1008 0.3136
Echinococcus granulosus jumonji domain containing protein 0.0093 0.0249 0.0232
Echinococcus multilocularis GPCR, family 2 0.0054 0.0081 0.0064
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0083 0.0203 0.0186
Loa Loa (eye worm) hypothetical protein 0.033 0.1264 0.395
Loa Loa (eye worm) hypothetical protein 0.0171 0.0583 0.178
Echinococcus multilocularis thyroid hormone receptor alpha 0.0154 0.0509 0.0493
Loa Loa (eye worm) hypothetical protein 0.0098 0.027 0.0784
Onchocerca volvulus 0.0773 0.3165 1
Plasmodium falciparum phd finger protein, putative 0.0067 0.0137 0.5
Giardia lamblia PHD finger protein 15 0.0067 0.0137 0.5
Brugia malayi Pre-SET motif family protein 0.0478 0.19 0.5968
Schistosoma mansoni thyroid hormone receptor 0.0154 0.0509 0.0509
Schistosoma mansoni hypothetical protein 0.0042 0.0029 0.0029
Trichomonas vaginalis set domain proteins, putative 0.0544 0.2184 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0171 0.0583 0.1765
Loa Loa (eye worm) hypothetical protein 0.0054 0.0081 0.0184
Loa Loa (eye worm) hypothetical protein 0.0443 0.175 0.5496
Schistosoma mansoni hypothetical protein 0.0054 0.0081 0.0081
Schistosoma mansoni bromodomain containing protein 0.0145 0.0473 0.0473
Loa Loa (eye worm) hypothetical protein 0.0094 0.0251 0.0724
Entamoeba histolytica hypothetical protein 0.0042 0.0029 0.5
Schistosoma mansoni methyl-cpg binding protein mbd 0.0039 0.0017 0.0017
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0108 0.0311 0.0311
Schistosoma mansoni hypothetical protein 0.0054 0.0081 0.0081
Loa Loa (eye worm) hypothetical protein 0.0088 0.0227 0.065
Plasmodium vivax SET domain protein, putative 0.0069 0.0143 1
Loa Loa (eye worm) hypothetical protein 0.033 0.1264 0.395
Echinococcus multilocularis jumonji domain containing protein 0.0093 0.0249 0.0232
Schistosoma mansoni hypothetical protein 0.0142 0.046 0.046
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0054 0.0081 0.0166
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0773 0.3165 1
Onchocerca volvulus 0.0069 0.0143 0.0023
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0069 0.0143 0.0126
Echinococcus granulosus lysine specific demethylase 5A 0.0085 0.0216 0.0199
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0137 0.0438 0.0421
Loa Loa (eye worm) hypothetical protein 0.033 0.1264 0.395
Loa Loa (eye worm) latrophilin receptor protein 2 0.0054 0.0081 0.0184
Loa Loa (eye worm) PHD-finger family protein 0.0067 0.0137 0.036
Echinococcus granulosus zinc finger protein 0.0045 0.0042 0.0025
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0443 0.175 0.5488
Brugia malayi PHD-finger family protein 0.0067 0.0137 0.0343
Onchocerca volvulus 0.0544 0.2184 0.676
Onchocerca volvulus 0.0773 0.3165 1
Entamoeba histolytica hypothetical protein 0.0042 0.0029 0.5
Echinococcus multilocularis PHD finger protein rhinoceros 0.0067 0.0137 0.0119
Loa Loa (eye worm) transcription factor SMAD2 0.027 0.1008 0.3136
Echinococcus multilocularis lysine specific demethylase 5A 0.0081 0.0197 0.018
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0054 0.0081 0.0064
Loa Loa (eye worm) hypothetical protein 0.033 0.1264 0.395
Schistosoma mansoni hypothetical protein 0.0054 0.0081 0.0081
Schistosoma mansoni hypothetical protein 0.0047 0.0053 0.0053
Brugia malayi jmjC domain containing protein 0.0085 0.0216 0.0595
Brugia malayi hypothetical protein 0.0443 0.175 0.5488
Echinococcus multilocularis peregrin 0.0072 0.016 0.0143
Schistosoma mansoni thyroid hormone receptor 0.0154 0.0509 0.0509
Brugia malayi Latrophilin receptor protein 2 0.0054 0.0081 0.0166
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0052 0.0071 0.0054
Brugia malayi PHD-finger family protein 0.0057 0.0095 0.0209
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0773 0.3165 1
Entamoeba histolytica hypothetical protein 0.0042 0.0029 0.5
Loa Loa (eye worm) hypothetical protein 0.0443 0.175 0.5496
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0773 0.3165 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0039 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.0443 0.175 0.5496
Loa Loa (eye worm) hypothetical protein 0.0443 0.175 0.5496
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0069 0.0143 1
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0029 0.0029
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0171 0.0583 0.178
Schistosoma mansoni jumonji/arid domain-containing protein 0.0085 0.0216 0.0216
Echinococcus multilocularis zinc finger protein 0.0045 0.0042 0.0025
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0054 0.0081 0.0064
Brugia malayi hypothetical protein 0.0443 0.175 0.5488
Loa Loa (eye worm) hypothetical protein 0.0162 0.0546 0.1664
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0069 0.0143 0.0143
Onchocerca volvulus 0.0773 0.3165 1
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0067 0.0137 0.0137
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0029 0.0012
Schistosoma mansoni hypothetical protein 0.0054 0.0081 0.0081
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0478 0.19 0.5975
Onchocerca volvulus 0.0773 0.3165 1
Brugia malayi latrophilin 2 splice variant baaae 0.0117 0.0351 0.1025
Onchocerca volvulus 0.0773 0.3165 1
Onchocerca volvulus 0.0773 0.3165 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0054 0.0081 0.0064
Brugia malayi Bromodomain containing protein 0.0072 0.016 0.0417
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0443 0.175 0.5496
Loa Loa (eye worm) jmjC domain-containing protein 0.0138 0.0442 0.1334
Brugia malayi jmjC domain containing protein 0.0219 0.079 0.2427
Brugia malayi LBP/BPI 0.033 0.1264 0.3938
Brugia malayi Pre-SET motif family protein 0.0069 0.0143 0.0365
Onchocerca volvulus 0.0443 0.175 0.5328
Loa Loa (eye worm) hypothetical protein 0.0773 0.3165 1
Echinococcus granulosus peregrin 0.0072 0.016 0.0143
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0773 0.3165 1
Schistosoma mansoni jumonji domain containing protein 0.0174 0.0597 0.0597
Brugia malayi hypothetical protein 0.033 0.1264 0.3938
Loa Loa (eye worm) hypothetical protein 0.0117 0.0351 0.1042
Schistosoma mansoni hypothetical protein 0.0067 0.0137 0.0137
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0219 0.079 0.0774
Brugia malayi Bromodomain containing protein 0.0088 0.0227 0.063
Loa Loa (eye worm) hypothetical protein 0.0067 0.0137 0.036
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0054 0.0081 0.0064
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0083 0.0203 0.0186
Echinococcus granulosus GPCR family 2 0.0054 0.0081 0.0064
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0443 0.175 0.5488
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0052 0.0071 0.0071
Echinococcus granulosus PHD finger protein rhinoceros 0.0067 0.0137 0.0119
Onchocerca volvulus 0.033 0.1264 0.3723
Echinococcus granulosus fetal alzheimer antigen falz 0.0052 0.0071 0.0054
Schistosoma mansoni jumonji/arid domain-containing protein 0.0085 0.0216 0.0216
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0108 0.0311 0.0295
Entamoeba histolytica hypothetical protein 0.0042 0.0029 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0108 0.0311 0.0295
Loa Loa (eye worm) PHD-finger family protein 0.0047 0.0053 0.0093
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0142 0.046 0.0444
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0137 0.0438 0.0421
Schistosoma mansoni hypothetical protein 0.0117 0.0351 0.0351
Onchocerca volvulus 0.0773 0.3165 1
Schistosoma mansoni zinc finger protein 0.0045 0.0042 0.0042
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0029 0.0012
Onchocerca volvulus 0.0773 0.3165 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0142 0.046 0.0444
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0219 0.079 0.0774
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0443 0.175 0.5496
Onchocerca volvulus 0.0443 0.175 0.5328
Loa Loa (eye worm) hypothetical protein 0.0108 0.0311 0.0917
Brugia malayi MH2 domain containing protein 0.027 0.1008 0.3123
Loa Loa (eye worm) hypothetical protein 0.0115 0.0342 0.1014
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0443 0.175 0.5488
Brugia malayi Bromodomain containing protein 0.0172 0.0588 0.1784
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0108 0.0311 0.0311
Loa Loa (eye worm) hypothetical protein 0.0443 0.175 0.5496
Brugia malayi Calcitonin receptor-like protein seb-1 0.0171 0.0583 0.1765

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) > 50 uM Cytotoxicity against human HepG2 cells after 48 hrs by Alamar Blue assay ChEMBL. 24354316
EC50 (functional) = 0.005 uM Antiparasitic activity against Trypanosoma brucei brucei BF427 assessed as growth inhibition by Alamar Blue assay ChEMBL. 24354316

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei gambiense 24354316

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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