Detailed information for compound 1187949

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 332.153 | Formula: C17H19BF2N2O2
  • H donors: 0 H acceptors: 1 LogP: 3.36 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)/C=C/C1=C(C)C2=Cc3n([B-]([N+]2=C1C)(F)F)c(cc3C)C
  • InChi: 1S/C17H19BF2N2O2/c1-10-8-11(2)21-15(10)9-16-12(3)14(6-7-17(23)24-5)13(4)22(16)18(21,19)20/h6-9H,1-5H3/b7-6+
  • InChiKey: VVBKUTMCPLZYMG-VOTSOKGWSA-N  

Network

Hover on a compound node to display the structore

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 hypothetical protein 0.0047 0.0481 0.0481
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.1599 0.4885
Onchocerca volvulus 0.0047 0.0481 0.5
Brugia malayi MH2 domain containing protein 0.012 0.1599 0.4885
Mycobacterium ulcerans epoxide hydrolase EphA 0.0158 0.218 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.0271 0.0829
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.014 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.014 0.0427
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.014 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.1599 0.4885
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0203 0.2861 0.2861
Loa Loa (eye worm) hypothetical protein 0.0203 0.2861 0.8741
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.014 0.5
Echinococcus multilocularis geminin 0.0168 0.2322 0.2322
Loa Loa (eye worm) hypothetical protein 0.0048 0.0505 0.1544
Echinococcus granulosus survival motor neuron protein 1 0.023 0.3273 0.3273
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0203 0.2861 0.2861
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0158 0.218 0.5
Brugia malayi hypothetical protein 0.0025 0.014 0.0427
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0481 0.1471
Schistosoma mansoni survival motor neuron protein 0.0047 0.0481 0.0481
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0505 0.1544
Leishmania major hypothetical protein, conserved 0.0025 0.014 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0203 0.2861 0.2861
Loa Loa (eye worm) hypothetical protein 0.023 0.3273 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.014 0.5
Brugia malayi hypothetical protein 0.023 0.3273 1
Echinococcus multilocularis survival motor neuron protein 1 0.023 0.3273 0.3273
Schistosoma mansoni hypothetical protein 0.0033 0.0271 0.0271
Echinococcus multilocularis hormone sensitive lipase 0.0203 0.2861 0.2861
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0271 0.0829
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.014 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0505 0.1544
Echinococcus granulosus geminin 0.0168 0.2322 0.2322
Echinococcus granulosus hormone sensitive lipase 0.0203 0.2861 0.2861
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0505 0.1544
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.014 0.5
Schistosoma mansoni hypothetical protein 0.0168 0.2322 0.2322
Brugia malayi hypothetical protein 0.0016 0.0007 0.0023
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.014 0.5
Schistosoma mansoni hypothetical protein 0.0168 0.2322 0.2322

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.8 uM Phototoxicity against human HL60 cells irradiated with 4.1 J/cm^2 broad spectrum light treated 2 hrs before irradiation measured after 24 hrs by MTT assay ChEMBL. 20199028
IC50 (functional) = 5.4 uM Phototoxicity against human HSC2 cells irradiated with 4.1 J/cm^2 broad spectrum light treated 2 hrs before irradiation measured after 24 hrs by MTT assay ChEMBL. 20199028
IC50 (functional) > 100 uM Cytotoxicity against human HL60 cells after 24 hrs by MTT assay ChEMBL. 20199028
IC50 (functional) > 100 uM Cytotoxicity against human HSC2 cells after 24 hrs by MTT assay ChEMBL. 20199028

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20199028

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.