Detailed information for compound 1888733

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 367.417 | Formula: C21H22FN3O2
  • H donors: 2 H acceptors: 2 LogP: 3.88 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CNC(=O)c1cccc(c1)F)N/N=C(\c1ccc2c(c1)CCCC2)/C
  • InChi: 1S/C21H22FN3O2/c1-14(16-10-9-15-5-2-3-6-17(15)11-16)24-25-20(26)13-23-21(27)18-7-4-8-19(22)12-18/h4,7-12H,2-3,5-6,13H2,1H3,(H,23,27)(H,25,26)/b24-14-
  • InChiKey: OSZKYDKJQXRRBX-OYKKKHCWSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642

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
Echinococcus multilocularis Tubulin beta 2C chain 0.0051 0.6692 1
Trichomonas vaginalis tubulin, putative 0.0011 0.0907 0.0776
Schistosoma mansoni alpha tubulin 0.002 0.216 0.216
Brugia malayi Tubulin alpha chain 0.002 0.216 0.2648
Schistosoma mansoni tubulin subunit beta 0.0051 0.6692 0.6692
Echinococcus multilocularis Tubulin alpha 1 chain 0.002 0.216 0.2648
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4331 0.617
Echinococcus multilocularis hypothetical protein 0.002 0.216 0.2648
Trypanosoma brucei tubulin gamma chain 0.002 0.216 0.2648
Leishmania major beta tubulin 0.0051 0.6692 1
Schistosoma mansoni tubulin subunit beta 0.0051 0.6692 0.6692
Leishmania major beta tubulin 0.0051 0.6692 1
Echinococcus multilocularis beta tubulin 0.0051 0.6692 1
Echinococcus granulosus tubulin beta 1 chain 0.0051 0.6692 1
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0011 0.0907 0.0616
Schistosoma mansoni tubulin subunit beta 0.0051 0.6692 0.6692
Trichomonas vaginalis conserved hypothetical protein 0.0009 0.0528 0.0171
Schistosoma mansoni tubulin subunit beta 0.0051 0.6692 0.6692
Echinococcus granulosus tubulin alpha chain 0.002 0.216 0.2648
Loa Loa (eye worm) tubulin alpha 2 0.0011 0.0907 0.0616
Trypanosoma brucei beta tubulin 0.0051 0.6692 1
Loa Loa (eye worm) alpha-tubulin 0.002 0.216 0.2648
Trypanosoma brucei alpha tubulin, putative 0.0011 0.0907 0.0616
Trypanosoma cruzi epsilon tubulin, putative 0.002 0.216 0.2648
Trichomonas vaginalis tubulin beta-1 chain, putative 0.0009 0.0528 0.0171
Treponema pallidum cell division protein FtsZ 0.0009 0.0528 0.5
Entamoeba histolytica tubulin family protein 0.0051 0.6692 1
Echinococcus granulosus Tubulin alpha 1 chain 0.002 0.216 0.2648
Trichomonas vaginalis tubulin alpha chain, putative 0.0051 0.6692 1
Echinococcus multilocularis tubulin alpha 0.002 0.216 0.2648
Leishmania major alpha tubulin 0.002 0.216 0.2648
Trypanosoma brucei beta tubulin 0.0051 0.6692 1
Leishmania major alpha tubulin 0.002 0.216 0.2648
Echinococcus granulosus tubulin subunit beta 0.0051 0.6692 1
Trypanosoma brucei alpha tubulin 0.002 0.216 0.2648
Leishmania major alpha tubulin 0.002 0.216 0.2648
Trichomonas vaginalis tubulin, putative 0.0011 0.0907 0.0776
Echinococcus multilocularis tubulin alpha 3 chain 0.002 0.216 0.2648
Schistosoma mansoni cpg binding protein 0.0037 0.4619 0.4619
Echinococcus granulosus tubulin beta 4A class IVa 0.0051 0.6692 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0907 0.0616
Echinococcus granulosus alpha tubulin 0.002 0.216 0.2648
Loa Loa (eye worm) beta-tubulin 0.0051 0.6692 1
Trichomonas vaginalis tubulin, putative 0.0051 0.6692 1
Echinococcus granulosus Tubulin beta 2C chain 0.0051 0.6692 1
Trichomonas vaginalis tubulin beta chain, putative 0.0011 0.0907 0.0776
Trichomonas vaginalis tubulin beta chain, putative 0.002 0.216 0.2774
Echinococcus multilocularis Tubulin beta 2C chain 0.0051 0.6692 1
Trypanosoma cruzi alpha tubulin, putative 0.002 0.216 0.2648
Leishmania major gamma-tubulin 0.002 0.216 0.2648
Leishmania major beta tubulin 0.0051 0.6692 1
Plasmodium vivax tubulin beta chain, putative 0.0051 0.6692 1
Schistosoma mansoni tubulin subunit beta 0.0009 0.0528 0.0528
Trichomonas vaginalis tubulin alpha chain, putative 0.0011 0.0907 0.0776
Echinococcus granulosus tubulin alpha chain 0.002 0.216 0.2648
Brugia malayi beta-tubulin, identical 0.0051 0.6692 1
Schistosoma mansoni tubulin subunit alpha 0.0009 0.0528 0.0528
Leishmania major beta tubulin 0.0051 0.6692 1
Loa Loa (eye worm) tubulin alpha chain 0.002 0.216 0.2648
Leishmania major alpha tubulin 0.002 0.216 0.2648
Schistosoma mansoni cpg binding protein 0.0037 0.4619 0.4619
Brugia malayi Tubulin beta chain 0.0011 0.0907 0.0616
Echinococcus granulosus Tubulin beta 2C chain 0.0051 0.6692 1
Entamoeba histolytica tubulin family protein 0.0051 0.6692 1
Echinococcus granulosus tubulin alpha 1C chain 0.002 0.216 0.2648
Brugia malayi Tubulin gamma chain 0.002 0.216 0.2648
Echinococcus multilocularis tubulin alpha chain 0.002 0.216 0.2648
Echinococcus multilocularis peroxisome assembly protein 26 0.002 0.216 0.2648
Plasmodium vivax tubulin alpha chain, putative 0.002 0.216 0.2648
Leishmania major alpha tubulin 0.002 0.216 0.2648
Echinococcus granulosus cpg binding protein 0.0037 0.4619 0.6638
Echinococcus multilocularis tubulin alpha 1C chain 0.002 0.216 0.2648
Trichomonas vaginalis tubulin gamma chain, putative 0.0009 0.0528 0.0171
Trichomonas vaginalis tubulin gamma chain, putative 0.002 0.216 0.2774
Echinococcus granulosus tubulin alpha 0.002 0.216 0.2648
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0839 0.0506
Echinococcus multilocularis Tubulin alpha 1 chain 0.002 0.216 0.2648
Leishmania major beta tubulin 0.0051 0.6692 1
Trichomonas vaginalis tubulin beta chain, putative 0.002 0.216 0.2774
Plasmodium falciparum tubulin gamma chain 0.002 0.216 0.2648
Plasmodium falciparum alpha tubulin 1 0.002 0.216 0.2648
Trichomonas vaginalis tubulin beta chain, putative 0.002 0.216 0.2774
Trichomonas vaginalis tubulin alpha chain, putative 0.0011 0.0907 0.0776
Echinococcus multilocularis tubulin beta 1 chain 0.0051 0.6692 1
Giardia lamblia Alpha-tubulin 0.002 0.216 0.2648
Echinococcus multilocularis tubulin subunit beta 0.0051 0.6692 1
Trypanosoma cruzi tubulin gamma chain 0.002 0.216 0.2648
Echinococcus multilocularis tubulin alpha 1C chain 0.002 0.216 0.2648
Brugia malayi Tubulin alpha-2 chain 0.002 0.216 0.2648
Toxoplasma gondii beta-1 tubulin, putative 0.0051 0.6692 0.7403
Schistosoma mansoni tubulin subunit alpha 0.002 0.216 0.216
Trypanosoma brucei epsilon tubulin 0.002 0.216 0.2648
Schistosoma mansoni alpha tubulin 0.002 0.216 0.216
Echinococcus granulosus peroxisome assembly protein 26 0.002 0.216 0.2648
Leishmania major beta tubulin 0.0051 0.6692 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0531 0.0531
Echinococcus granulosus Tubulin beta 2C chain 0.0051 0.6692 1
Echinococcus granulosus tubulin gamma 1 chain 0.002 0.216 0.2648
Echinococcus multilocularis tubulin gamma 1 chain 0.002 0.216 0.2648
Echinococcus multilocularis cpg binding protein 0.0037 0.4619 0.6638
Trichomonas vaginalis tubulin epsilon chain, putative 0.0009 0.0528 0.0171
Echinococcus granulosus Tubulin beta 2C chain 0.0051 0.6692 1
Trypanosoma brucei beta tubulin 0.0051 0.6692 1
Loa Loa (eye worm) tubulin beta-4 chain 0.0051 0.6692 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0009 0.0528 0.0171
Trypanosoma brucei beta tubulin 0.0051 0.6692 1
Trypanosoma cruzi beta tubulin, putative 0.0051 0.6692 1
Giardia lamblia Alpha-tubulin 0.002 0.216 0.2648
Echinococcus granulosus tubulin alpha chain 0.002 0.216 0.2648
Plasmodium falciparum tubulin epsilon chain, putative 0.002 0.216 0.2648
Echinococcus granulosus beta tubulin 0.0051 0.6692 1
Echinococcus granulosus tubulin alpha chain 0.002 0.216 0.2648
Echinococcus granulosus tubulin alpha 3 chain 0.002 0.216 0.2648
Trypanosoma brucei alpha tubulin 0.002 0.216 0.2648
Leishmania major beta tubulin 0.0051 0.6692 1
Leishmania major beta tubulin 0.0051 0.6692 1
Trypanosoma cruzi epsilon tubulin, putative 0.002 0.216 0.2648
Echinococcus granulosus tubulin epsilon chain 0.002 0.216 0.2648
Echinococcus granulosus tubulin alpha 3 chain 0.002 0.216 0.2648
Leishmania major beta tubulin 0.0051 0.6692 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0051 0.6692 1
Echinococcus granulosus Tubulin alpha 1 chain 0.002 0.216 0.2648
Plasmodium vivax tubulin alpha chain, putative 0.002 0.216 0.2648
Echinococcus multilocularis tubulin alpha chain 0.002 0.216 0.2648
Echinococcus multilocularis Tubulin alpha 1 chain 0.002 0.216 0.2648
Plasmodium falciparum tubulin beta chain 0.0051 0.6692 1
Schistosoma mansoni cpg binding protein 0.0035 0.4331 0.4331
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0531 0.0005
Leishmania major beta tubulin 0.0051 0.6692 1
Schistosoma mansoni tubulin subunit beta 0.0051 0.6692 0.6692
Loa Loa (eye worm) tubulin beta-1 chain 0.0051 0.6692 1
Leishmania major beta tubulin 0.0051 0.6692 1
Leishmania major beta tubulin 0.0051 0.6692 1
Trichomonas vaginalis tubulin beta chain, putative 0.0051 0.6692 1
Loa Loa (eye worm) tubulin alpha 2 0.0011 0.0907 0.0616
Toxoplasma gondii alpha-tubulin I, putative 0.002 0.216 0.1961
Echinococcus multilocularis tubulin epsilon chain 0.002 0.216 0.2648
Loa Loa (eye worm) alpha-tubulin 0.002 0.216 0.2648
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0531 0.0005
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0011 0.0907 0.0776
Trichomonas vaginalis tubulin epsilon chain, putative 0.0051 0.6692 1
Brugia malayi tubulin alpha-2 chain 0.002 0.216 0.2648
Trichomonas vaginalis tubulin epsilon chain, putative 0.002 0.216 0.2774
Plasmodium vivax tubulin gamma chain, putative 0.002 0.216 0.2648
Trichomonas vaginalis tubulin beta chain, putative 0.002 0.216 0.2774
Leishmania major beta tubulin 0.0051 0.6692 1
Loa Loa (eye worm) hypothetical protein 0.002 0.216 0.2648
Onchocerca volvulus 0.0035 0.4331 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0051 0.6692 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.4331 0.617
Leishmania major alpha tubulin 0.002 0.216 0.2648
Trichomonas vaginalis tubulin gamma chain, putative 0.002 0.216 0.2774
Loa Loa (eye worm) tubulin alpha chain 0.002 0.216 0.2648
Echinococcus multilocularis tubulin alpha chain 0.002 0.216 0.2648
Loa Loa (eye worm) BEN-1 protein 0.0051 0.6692 1
Leishmania major alpha tubulin 0.002 0.216 0.2648
Brugia malayi alpha-tubulin 0.002 0.216 0.2648
Trypanosoma brucei alpha tubulin 0.002 0.216 0.2648
Trypanosoma brucei epsilon tubulin 0.002 0.216 0.2648
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.002 0.216 0.2774
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.002 0.216 0.1961
Echinococcus granulosus Tubulin alpha 1 chain 0.002 0.216 0.2648
Leishmania major beta tubulin 0.0051 0.6692 1
Toxoplasma gondii beta tubulin 0.0051 0.6692 0.7403
Echinococcus multilocularis Tubulin beta 2C chain 0.0051 0.6692 1
Mycobacterium leprae cell division protein FtsZ 0.0009 0.0528 0.5
Schistosoma mansoni tubulin subunit beta 0.0051 0.6692 0.6692
Leishmania major alpha tubulin 0.002 0.216 0.2648
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0839 0.0506
Toxoplasma gondii beta-tubulin, putative 0.0051 0.6692 0.7403
Wolbachia endosymbiont of Brugia malayi cell division protein FtsZ 0.0009 0.0528 0.5
Giardia lamblia Gamma tubulin 0.002 0.216 0.2648
Echinococcus multilocularis beta tubulin 0.0051 0.6692 1
Leishmania major beta tubulin 0.0051 0.6692 1
Echinococcus granulosus tubulin subunit TubB 0.002 0.216 0.2648
Toxoplasma gondii alpha tubulin TUBA1 0.002 0.216 0.1961
Echinococcus granulosus beta tubulin 0.0051 0.6692 1
Trichomonas vaginalis conserved hypothetical protein 0.0009 0.0528 0.0171
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0051 0.6692 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0011 0.0907 0.0776
Leishmania major beta tubulin 0.0051 0.6692 1
Brugia malayi Tubulin alpha-2 chain 0.002 0.216 0.2648
Schistosoma mansoni alpha tubulin 0.002 0.216 0.216
Schistosoma mansoni tubulin subunit epsilon 0.002 0.216 0.216
Trichomonas vaginalis tubulin alpha chain, putative 0.002 0.216 0.2774
Echinococcus multilocularis tubulin alpha chain 0.002 0.216 0.2648
Echinococcus multilocularis Tubulin beta 2C chain 0.0051 0.6692 1
Schistosoma mansoni tubulin subunit alpha 0.002 0.216 0.216
Trichomonas vaginalis tubulin, putative 0.0009 0.0528 0.0171
Plasmodium vivax tubulin epsilon chain, putative 0.002 0.216 0.2648
Echinococcus multilocularis tubulin subunit TubB 0.002 0.216 0.2648
Schistosoma mansoni tubulin subunit delta 0.0009 0.0528 0.0528
Giardia lamblia Beta tubulin 0.0051 0.6692 1
Brugia malayi Tubulin beta-1 chain 0.0051 0.6692 1
Trichomonas vaginalis tubulin beta chain, putative 0.002 0.216 0.2774
Trichomonas vaginalis tubulin beta chain, putative 0.002 0.216 0.2774
Trichomonas vaginalis tubulin alpha chain, putative 0.0011 0.0907 0.0776
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8854 1
Loa Loa (eye worm) BEN-1 protein 0.0051 0.6692 1
Trypanosoma brucei epsilon tubulin 0.002 0.216 0.2648
Echinococcus multilocularis tubulin alpha 3 chain 0.002 0.216 0.2648
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0531 0.0005
Loa Loa (eye worm) tubulin alpha-2 chain 0.002 0.216 0.2648
Loa Loa (eye worm) tubulin beta chain 0.0051 0.6692 1
Leishmania major alpha tubulin 0.002 0.216 0.2648
Leishmania major alpha tubulin 0.002 0.216 0.2648
Leishmania major alpha tubulin 0.002 0.216 0.2648
Leishmania major beta tubulin 0.0051 0.6692 1
Mycobacterium tuberculosis Cell division protein FtsZ 0.0009 0.0528 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0839 0.0506
Trichomonas vaginalis tubulin epsilon chain, putative 0.002 0.216 0.2774
Echinococcus granulosus tubulin alpha 1C chain 0.002 0.216 0.2648
Brugia malayi tubulin alpha chain - mouse 0.002 0.216 0.2648
Loa Loa (eye worm) tubulin gamma chain 0.002 0.216 0.2648
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0531 0.0005
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0819 0.0473
Echinococcus granulosus Tubulin beta 2C chain 0.0051 0.6692 1
Giardia lamblia Beta tubulin 0.0051 0.6692 1
Leishmania major beta tubulin 0.0051 0.6692 1
Leishmania major epsilon tubulin, putative 0.002 0.216 0.2648
Leishmania major alpha tubulin 0.002 0.216 0.2648
Schistosoma mansoni tubulin subunit alpha 0.002 0.216 0.216
Echinococcus granulosus tubulin alpha chain 0.002 0.216 0.2648
Trypanosoma brucei alpha tubulin 0.002 0.216 0.2648
Loa Loa (eye worm) tubulin beta-2A chain 0.0051 0.6692 1
Schistosoma mansoni tubulin subunit gamma 0.002 0.216 0.216
Giardia lamblia Beta tubulin 0.0051 0.6692 1
Mycobacterium ulcerans cell division protein FtsZ 0.0009 0.0528 0.5
Echinococcus multilocularis tubulin alpha chain 0.002 0.216 0.2648
Trichomonas vaginalis tubulin epsilon chain, putative 0.0051 0.6692 1
Plasmodium falciparum alpha tubulin 2 0.002 0.216 0.2648
Trypanosoma brucei beta tubulin 0.002 0.216 0.2648

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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