Detailed information for compound 500560

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 407.388 | Formula: C23H16F3N3O
  • H donors: 2 H acceptors: 2 LogP: 5.67 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)c1cnc2c(c1Nc1ccccc1)ccc(c2)c1ccc(cc1)C(F)(F)F
  • InChi: 1S/C23H16F3N3O/c24-23(25,26)16-9-6-14(7-10-16)15-8-11-18-20(12-15)28-13-19(22(27)30)21(18)29-17-4-2-1-3-5-17/h1-13H,(H2,27,30)(H,28,29)
  • InChiKey: KGILQDBAQIPZBT-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 colony stimulating factor 1 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus macrophage colony stimulating factor 1 receptor Get druggable targets OG5_132967 All targets in OG5_132967
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
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0304 0.5918 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0159 0.2917 1
Schistosoma mansoni pyruvate kinase 0.0037 0.0386 0.0652
Toxoplasma gondii glucose-6-phosphate isomerase GPI 0.0045 0.0547 0.0908
Loa Loa (eye worm) pyruvate kinase 0.0037 0.0386 0.0652
Mycobacterium tuberculosis Probable 6-phosphogluconolactonase DevB (6PGL) 0.0083 0.1342 0.3777
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0326 0.6375 1
Plasmodium vivax pyruvate kinase, putative 0.0037 0.0386 0.0636
Loa Loa (eye worm) 6-phosphogluconolactonase 0.0118 0.205 0.3463
Echinococcus multilocularis glucose 6 phosphate isomerase 0.0045 0.0547 0.0924
Echinococcus granulosus pyruvate kinase 0.0019 0.001 0.001
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0326 0.6375 1
Echinococcus granulosus pyruvate kinase 0.0019 0.001 0.001
Echinococcus multilocularis pyruvate kinase 0.0029 0.0223 0.0377
Trypanosoma brucei pyruvate kinase 1, putative 0.0037 0.0386 0.0114
Mycobacterium ulcerans glucose-6-phosphate isomerase 0.0045 0.0547 0.0635
Trypanosoma brucei pyruvate kinase 1 0.0037 0.0386 0.0114
Mycobacterium leprae Probable glucose-6-phosphate isomerase Pgi (phosphoglucose isomerase) (phosphohexose isomerase) (PHI) 0.0045 0.0547 0.0635
Loa Loa (eye worm) pyruvate kinase 0.0037 0.0386 0.0652
Brugia malayi fructose-bisphosphate aldolase 1 0.0304 0.5918 1
Plasmodium vivax glucose-6-phosphate isomerase, putative 0.0045 0.0547 0.0908
Loa Loa (eye worm) hypothetical protein 0.0037 0.0386 0.0652
Mycobacterium leprae Probable 6-phosphogluconolactonase DevB (6PGL) 0.0118 0.205 0.6574
Echinococcus granulosus 6 phosphogluconolactonase 0.0118 0.205 0.205
Trypanosoma brucei glucose-6-phosphate isomerase, glycosomal 0.0045 0.0547 0.0401
Schistosoma mansoni glucosamine-6-phosphate isomerase 0.0034 0.0322 0.0544
Brugia malayi fructose-bisphosphate aldolase 2 0.0304 0.5918 1
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0304 0.5918 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0152 0.0257
Loa Loa (eye worm) fructose-bisphosphate aldolase 2 0.0304 0.5918 1
Echinococcus granulosus fructose bisphosphate aldolase class I 0.0304 0.5918 0.5918
Chlamydia trachomatis 6-phosphogluconolactonase 0.0118 0.205 1
Echinococcus granulosus pyruvate kinase 0.0037 0.0386 0.0386
Giardia lamblia Glucose-6-phosphate isomerase 0.0045 0.0547 0.0843
Chlamydia trachomatis glucose-6-phosphate isomerase 0.0045 0.0547 0.0966
Trypanosoma brucei 6-phosphogluconolactonase 0.0118 0.205 0.3087
Echinococcus multilocularis pyruvate kinase 0.0019 0.001 0.0017
Treponema pallidum fructose-bisphosphate aldolase 0.0326 0.6375 1
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0304 0.5918 0.5918
Leishmania major fructose-1,6-bisphosphate aldolase 0.0304 0.5918 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0326 0.6375 1
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0304 0.5918 1
Echinococcus granulosus pyruvate kinase 0.0019 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0025 0.0133 0.0225
Mycobacterium tuberculosis Probable glucose-6-phosphate isomerase Pgi (GPI) (phosphoglucose isomerase) (phosphohexose isomerase) (phi) 0.0045 0.0547 0.0635
Trypanosoma cruzi 6-phosphogluconolactonase, putative 0.0118 0.205 0.3087
Echinococcus granulosus pyruvate kinase 0.0037 0.0386 0.0386
Onchocerca volvulus Pyruvate kinase homolog 0.0037 0.0386 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0326 0.6375 1
Schistosoma mansoni 6-phosphogluconolactonase 0.0118 0.205 0.3463
Echinococcus multilocularis 6 phosphogluconolactonase 0.0118 0.205 0.3463
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0304 0.5918 1
Leishmania major 6-phosphogluconolactonase 0.0118 0.205 0.3087
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0304 0.5918 1
Entamoeba histolytica glucosamine-6-phosphate isomerase, putative 0.0034 0.0322 0.0464
Onchocerca volvulus Pyruvate kinase homolog 0.0037 0.0386 0.5
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0034 0.0322 0.0528
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0304 0.5918 1
Trypanosoma cruzi glucose-6-phosphate isomerase, glycosomal, putative 0.0045 0.0547 0.0401
Toxoplasma gondii pyruvate kinase PyK1 0.0037 0.0386 0.0636
Plasmodium vivax fructose 1,6-bisphosphate aldolase, putative 0.0304 0.5918 1
Onchocerca volvulus Pyruvate kinase homolog 0.0037 0.0386 0.5
Trypanosoma cruzi pyruvate kinase 2, putative 0.0037 0.0386 0.0114
Loa Loa (eye worm) hypothetical protein 0.0045 0.0547 0.0924
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0304 0.5918 1
Loa Loa (eye worm) fructose-bisphosphate aldolase 1 0.0304 0.5918 1
Trichomonas vaginalis glucose-6-phosphate isomerase, putative 0.0045 0.0547 0.0371
Echinococcus multilocularis pyruvate kinase 0.0019 0.001 0.0017
Giardia lamblia Pyruvate kinase 0.0037 0.0386 0.059
Echinococcus granulosus glucose 6 phosphate isomerase 0.0045 0.0547 0.0547
Loa Loa (eye worm) pyruvate kinase 0.0037 0.0386 0.0652
Trypanosoma cruzi glucose-6-phosphate isomerase, glycosomal, putative 0.0045 0.0547 0.0401
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0159 0.2917 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0326 0.6375 1
Schistosoma mansoni pyruvate kinase 0.0019 0.001 0.0017
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0304 0.5918 1
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.0034 0.0322 0.0528
Trypanosoma cruzi pyruvate kinase 2, putative 0.0037 0.0386 0.0114
Echinococcus multilocularis pyruvate kinase 0.0019 0.001 0.0017
Giardia lamblia Fructose-bisphosphate aldolase 0.0326 0.6375 1
Entamoeba histolytica glucose-6-phosphate isomerase, putative 0.0045 0.0547 0.0818
Plasmodium falciparum fructose-bisphosphate aldolase 0.0304 0.5918 1
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.0034 0.0322 0.049
Echinococcus multilocularis pyruvate kinase 0.0037 0.0386 0.0652
Toxoplasma gondii fructose-bisphosphate aldolase, putative 0.0304 0.5918 1
Brugia malayi Pyruvate kinase, M2 isozyme 0.0037 0.0386 0.061
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0304 0.5918 0.5918
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0326 0.6375 1
Leishmania major pyruvate kinase 0.0037 0.0386 0.0114
Loa Loa (eye worm) phosphoglucose isomerase 0.0045 0.0547 0.0924
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.0118 0.205 0.2579
Brugia malayi Pyruvate kinase, muscle isozyme 0.0037 0.0386 0.061
Schistosoma mansoni glucose-6-phosphate isomerase 0.0045 0.0547 0.0924
Trichomonas vaginalis pyruvate kinase, putative 0.0037 0.0386 0.0105
Leishmania major glucose-6-phosphate isomerase 0.0045 0.0547 0.0401
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0304 0.5918 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0159 0.2917 1
Trichomonas vaginalis glucose-6-phosphate isomerase, putative 0.0045 0.0547 0.0371
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0326 0.6375 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0326 0.6375 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0326 0.6375 1
Echinococcus multilocularis fructose bisphosphate aldolase class I 0.0304 0.5918 1
Plasmodium falciparum glucose-6-phosphate isomerase 0.0045 0.0547 0.0908
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0304 0.5918 0.5918
Mycobacterium ulcerans 6-phosphogluconolactonase 0.0118 0.205 0.6574
Echinococcus multilocularis pyruvate kinase 0.0037 0.0386 0.0652
Giardia lamblia Glucosamine-6-phosphate deaminase 0.0034 0.0322 0.049
Loa Loa (eye worm) TK/KIN16 protein kinase 0.002 0.0026 0.0045
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.0034 0.0322 0.0528
Schistosoma mansoni pyruvate kinase 0.0037 0.0386 0.0652
Entamoeba histolytica pyruvate kinase, putative 0.0026 0.0152 0.0197
Leishmania major pyruvate kinase 0.0037 0.0386 0.0114
Plasmodium falciparum pyruvate kinase 0.0037 0.0386 0.0636
Trichomonas vaginalis pyruvate kinase, putative 0.0037 0.0386 0.0105
Brugia malayi 6-phosphogluconolactonase family protein 0.0118 0.205 0.3434
Trypanosoma cruzi 6-phosphogluconolactonase, putative 0.0118 0.205 0.3087
Schistosoma mansoni 6-phosphogluconolactonase 0.0118 0.205 0.3463
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0304 0.5918 1
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0304 0.5918 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0326 0.6375 1
Loa Loa (eye worm) pyruvate kinase-PB 0.0026 0.0152 0.0257
Giardia lamblia Glucosamine-6-phosphate deaminase 0.0034 0.0322 0.049
Trypanosoma brucei fructose-bisphosphate aldolase, glycosomal, putative 0.0304 0.5918 1
Brugia malayi glucose phosphate isomerase a 0.0045 0.0547 0.0883

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.13 uM Inhibition of cfms ChEMBL. 17870531
IC50 (binding) = 0.13 uM Inhibition of cfms ChEMBL. 17870531
IC50 (functional) = 16 uM Growth inhibition of MCSF expressing mouse M-NSF60 cells ChEMBL. 17870531
IC50 (functional) = 20 uM Growth inhibition of MCSF-independent mouse NSO cells ChEMBL. 17870531
IC50 (functional) = 20 uM Growth inhibition of MCSF-independent mouse NSO cells ChEMBL. 17870531

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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