Detailed information for compound 992708

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 411.38 | Formula: C21H16F3N5O
  • H donors: 1 H acceptors: 3 LogP: 4.6 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(Oc1ccc(cc1)n1nnc(c1)c1ccccc1NCc1ccncc1)(F)F
  • InChi: 1S/C21H16F3N5O/c22-21(23,24)30-17-7-5-16(6-8-17)29-14-20(27-28-29)18-3-1-2-4-19(18)26-13-15-9-11-25-12-10-15/h1-12,14,26H,13H2
  • InChiKey: PCKSKDMMARZABC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens fms-related tyrosine kinase 1 Starlite/ChEMBL References
Homo sapiens kinase insert domain receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Immunoglobulin I-set domain containing protein Get druggable targets OG5_130320 All targets in OG5_130320
Loa Loa (eye worm) TK/KIN16 protein kinase Get druggable targets OG5_130320 All targets in OG5_130320
Onchocerca volvulus Tyrosine kinase homolog Get druggable targets OG5_130320 All targets in OG5_130320
Onchocerca volvulus Get druggable targets OG5_130320 All targets in OG5_130320
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 carbonic anhydrase-related 0.0089 0.1654 0.3795
Echinococcus multilocularis carbonic anhydrase 0.0089 0.1654 0.3795
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0034 0.0214 0.0492
Loa Loa (eye worm) hypothetical protein 0.0089 0.1654 0.1654
Brugia malayi dihydrofolate reductase family protein 0.017 0.3765 0.3765
Echinococcus multilocularis dihydrofolate reductase 0.017 0.3765 0.8639
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0089 0.1654 0.1654
Echinococcus granulosus carbonic anhydrase 0.0089 0.1654 0.3795
Leishmania major carbonic anhydrase-like protein 0.0193 0.4358 1
Plasmodium falciparum carbonic anhydrase 0.0089 0.1654 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0193 0.4358 0.4358
Echinococcus granulosus dihydrofolate reductase 0.017 0.3765 0.8639
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0089 0.1654 0.1654
Echinococcus multilocularis carbonic anhydrase 0.0089 0.1654 0.3795
Loa Loa (eye worm) hypothetical protein 0.0034 0.0214 0.0214
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.017 0.3765 0.5
Echinococcus multilocularis carbonic anhydrase II 0.0193 0.4358 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0193 0.4358 0.4358
Echinococcus granulosus twitchin 0.0032 0.0168 0.0386
Toxoplasma gondii hypothetical protein 0.0089 0.1654 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.041 1 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0089 0.1654 0.1654
Echinococcus granulosus neuroglian 0.0032 0.0168 0.0386
Trypanosoma brucei carbonic anhydrase-like protein 0.0193 0.4358 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0089 0.1654 0.1654
Schistosoma mansoni dihydrofolate reductase 0.017 0.3765 0.8639
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.017 0.3765 0.5
Schistosoma mansoni hypothetical protein 0.0089 0.1654 0.3795
Echinococcus multilocularis roundabout 2 0.004 0.0382 0.0878
Schistosoma mansoni carbonic anhydrase-related 0.0089 0.1654 0.3795
Echinococcus granulosus carbonic anhydrase 0.0089 0.1654 0.3795
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0193 0.4358 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0193 0.4358 0.4358
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0193 0.4358 1
Echinococcus granulosus roundabout 2 0.004 0.0382 0.0878
Schistosoma mansoni cell adhesion molecule 0.0034 0.0214 0.0492
Loa Loa (eye worm) hypothetical protein 0.004 0.0382 0.0382
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0089 0.1654 0.1654
Echinococcus multilocularis neuroglian 0.0032 0.0168 0.0386
Onchocerca volvulus Tyrosine kinase homolog 0.0382 0.9296 1
Loa Loa (eye worm) carbonic anhydrase 3 0.0193 0.4358 0.4358
Echinococcus granulosus carbonic anhydrase II 0.0193 0.4358 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.017 0.3765 0.5
Echinococcus multilocularis carbonic anhydrase 0.0089 0.1654 0.3795
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0193 0.4358 1
Schistosoma mansoni carbonic anhydrase-related 0.0089 0.1654 0.3795
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0089 0.1654 0.1654
Brugia malayi Dihydrofolate reductase 0.017 0.3765 0.3765
Schistosoma mansoni nephrin 0.0032 0.0168 0.0386
Echinococcus granulosus carbonic anhydrase 0.0089 0.1654 0.3795
Schistosoma mansoni carbonic anhydrase 0.0089 0.1654 0.3795
Loa Loa (eye worm) hypothetical protein 0.0089 0.1654 0.1654
Chlamydia trachomatis dihydrofolate reductase 0.017 0.3765 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.017 0.3765 0.3765
Loa Loa (eye worm) hypothetical protein 0.004 0.0382 0.0382
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0193 0.4358 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0065 0.1033 0.5
Loa Loa (eye worm) hypothetical protein 0.0089 0.1654 0.1654

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.13 uM Inhibition of VEGFR1 by HTRF assay ChEMBL. 19188066
IC50 (binding) = 1.22 uM Inhibition of VEGFR2 by HTRF assay in presence of 2 uM ATP ChEMBL. 19188066
IC50 (binding) = 3.11 uM Inhibition of VEGF-induced phosphorylation of VEGFR2 by cell-based ELISA ChEMBL. 19188066
Inhibition (binding) < 30 % Inhibition of IGF1R at 10 uM ChEMBL. 19188066
Inhibition (binding) < 30 % Inhibition of IR at 10 uM ChEMBL. 19188066
Inhibition (binding) < 30 % Inhibition of FGFR1 at 10 uM ChEMBL. 19188066
Inhibition (binding) < 30 % Inhibition of Flt3 at 10 uM ChEMBL. 19188066
Inhibition (binding) < 30 % Inhibition of EGFR at 10 uM ChEMBL. 19188066
Inhibition (binding) < 30 % Inhibition of ErbB2 at 10 uM ChEMBL. 19188066
Inhibition (binding) < 30 % Inhibition of c-Met at 10 uM ChEMBL. 19188066
Inhibition (binding) < 30 % Inhibition of Ron at 10 uM ChEMBL. 19188066
Inhibition (binding) < 30 % Inhibition of GSK3-beta at 10 uM ChEMBL. 19188066
Inhibition (binding) < 30 % Inhibition of Bcr-Abl at 10 uM ChEMBL. 19188066
Inhibition (binding) < 30 % Inhibition of Cdk1 at 10 uM ChEMBL. 19188066
Inhibition (binding) < 30 % Inhibition of Cdk2 at 10 uM ChEMBL. 19188066
Inhibition (binding) < 30 % Inhibition of Src at 10 uM ChEMBL. 19188066
Inhibition (binding) < 30 % Inhibition of Aurora A at 10 uM ChEMBL. 19188066
Inhibition (binding) < 30 % Inhibition of Aurora B at 10 uM ChEMBL. 19188066
Inhibition (binding) < 30 % Inhibition of Plk1 at 10 uM ChEMBL. 19188066

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

1 literature reference was collected for this gene.

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