Detailed information for compound 506640

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 411.473 | Formula: C22H26FN5O2
  • H donors: 1 H acceptors: 2 LogP: 3.16 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(o1)C(=O)Nc1ccc(cc1N1CCCC(C1)F)N1CCN(CC1)C
  • InChi: 1S/C22H26FN5O2/c1-26-9-11-27(12-10-26)17-4-6-19(20(13-17)28-8-2-3-16(23)15-28)25-22(29)21-7-5-18(14-24)30-21/h4-7,13,16H,2-3,8-12,15H2,1H3,(H,25,29)
  • InChiKey: ZNOXGGBCSTZRGM-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
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0225 0.1651 0.4588
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0118 0.024
Echinococcus granulosus roundabout 2 0.0019 0.0032 0.0084
Echinococcus granulosus thymidylate synthase 0.0472 0.3596 0.9405
Mycobacterium ulcerans orotidine 5'-phosphate decarboxylase 0.0128 0.0891 0.2435
Echinococcus multilocularis GA binding protein alpha chain 0.0072 0.0449 0.1169
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0293 0.0731
Brugia malayi Ets-domain containing protein 0.0072 0.0449 0.1197
Schistosoma mansoni single-minded 0.0055 0.0319 0.0804
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0293 0.0731
Loa Loa (eye worm) hypoxia-induced factor 1 0.0171 0.1225 0.3369
Echinococcus multilocularis transfer RNA-Lys 0.0041 0.0206 0.0488
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0118 0.024
Onchocerca volvulus 0.0041 0.0206 0.01
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.0293 0.0761
Brugia malayi hypoxia-induced factor 1 0.0171 0.1225 0.3369
Loa Loa (eye worm) hypothetical protein 0.0061 0.0367 0.0969
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0312 0.2335 0.3515
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0118 0.024
Brugia malayi Pre-SET motif family protein 0.003 0.0118 0.0272
Schistosoma mansoni ets-related 0.0218 0.1595 0.4384
Entamoeba histolytica hypothetical protein 0.0041 0.0206 1
Brugia malayi thymidylate synthase 0.0472 0.3596 1
Loa Loa (eye worm) orotate phosphoribosyltransferase 0.0128 0.0891 0.2435
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0472 0.3596 1
Entamoeba histolytica hypothetical protein 0.0041 0.0206 1
Leishmania major orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative,OMPDCase-OPRTase, putative 0.0128 0.0891 0.2474
Loa Loa (eye worm) hypothetical protein 0.0019 0.0032 0.0032
Schistosoma mansoni hypothetical protein 0.0192 0.1394 0.382
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0206 0.1503 0.4147
Leishmania major cytochrome p450-like protein 0.0017 0.0021 0.0052
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0118 0.0308
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.0117 0.0269
Schistosoma mansoni hypothetical protein 0.0041 0.0206 0.0488
Onchocerca volvulus 0.116 0.8995 1
Echinococcus granulosus geminin 0.0192 0.1394 0.3645
Brugia malayi orotate phosphoribosyltransferase family protein 0.0128 0.0891 0.2435
Loa Loa (eye worm) camk/mapkapk/mnk protein kinase 0.0427 0.3243 0.9012
Echinococcus multilocularis uridine 5' monophosphate synthase 0.0128 0.0891 0.241
Brugia malayi hypothetical protein 0.0225 0.1651 0.456
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0109 0.0286
Echinococcus multilocularis geminin 0.0192 0.1394 0.382
Loa Loa (eye worm) hypothetical protein 0.0019 0.0032 0.0032
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.0293 0.0761
Brugia malayi Cytochrome P450 family protein 0.0029 0.0117 0.0269
Loa Loa (eye worm) hypothetical protein 0.0316 0.2366 0.656
Trypanosoma cruzi cytochrome P450, putative 0.0017 0.0021 0.0052
Entamoeba histolytica hypothetical protein 0.0041 0.0206 1
Schistosoma mansoni gabp alpha 0.0072 0.0449 0.1169
Loa Loa (eye worm) hypothetical protein 0.003 0.0118 0.0272
Echinococcus granulosus uridine 5' monophosphate synthase 0.0128 0.0891 0.2331
Trypanosoma cruzi cytochrome P450, putative 0.0017 0.0021 0.0052
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0118 0.024
Schistosoma mansoni aryl hydrocarbon receptor 0.0055 0.0319 0.0804
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0472 0.3596 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0118 0.024
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0472 0.3596 1
Loa Loa (eye worm) fli-1 protein 0.0218 0.1595 0.4402
Mycobacterium ulcerans putative regulatory protein 0.0041 0.0206 0.0519
Echinococcus granulosus single minded 2 0.0041 0.0206 0.0539
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0312 0.2335 0.6472
Schistosoma mansoni orotidine 5'-phosphate decarboxylase 0.0128 0.0891 0.241
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0312 0.2335 0.6472
Onchocerca volvulus 0.0234 0.1727 0.1812
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0472 0.3596 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.002 0.0042 0.006
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0312 0.2335 0.6374
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0293 0.0766
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0472 0.3596 1
Mycobacterium ulcerans thymidylate synthase 0.0472 0.3596 1
Brugia malayi hypothetical protein 0.0121 0.0838 0.2285
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.0501 0.3823 1
Toxoplasma gondii orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase 0.0128 0.0891 0.2223
Plasmodium vivax orotidine 5'-phosphate decarboxylase, putative 0.0128 0.0891 0.2223
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0472 0.3596 1
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0128 0.0891 0.2474
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0293 0.0731
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.0206 0.0488
Entamoeba histolytica hypothetical protein 0.0041 0.0206 1
Loa Loa (eye worm) hypothetical protein 0.0185 0.1338 0.3684
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0019 0.0032 0.0084
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0312 0.2335 0.6472
Brugia malayi hypothetical protein 0.0041 0.0206 0.0518
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0472 0.3596 1
Loa Loa (eye worm) thymidylate synthase 0.0472 0.3596 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0293 0.0766
Brugia malayi Immunoglobulin I-set domain containing protein 0.002 0.0042 0.006
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0118 0.024
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0128 0.0891 0.2474
Schistosoma mansoni hypothetical protein 0.0192 0.1394 0.382
Echinococcus granulosus GA binding protein alpha chain 0.0072 0.0449 0.1174
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0293 0.0731
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0293 0.0731
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0472 0.3596 1
Echinococcus multilocularis thymidylate synthase 0.0472 0.3596 1
Brugia malayi PAS domain containing protein 0.0055 0.0319 0.0833
Loa Loa (eye worm) hypothetical protein 0.0019 0.0032 0.0032
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0472 0.3596 1
Brugia malayi Protein kinase domain containing protein 0.0427 0.3243 0.9012
Brugia malayi Pre-SET motif family protein 0.0206 0.1503 0.4147
Brugia malayi hypothetical protein 0.0185 0.1338 0.3684
Brugia malayi Fli-1 protein 0.0218 0.1595 0.4402
Onchocerca volvulus 0.0472 0.3596 0.3918
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0312 0.2335 0.5
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0312 0.2335 0.5337
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.0206 0.0539
Brugia malayi bHLH-PAS transcription factor 0.0041 0.0206 0.0519
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0072 0.0449 0.1197
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.0206 0.0488
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0128 0.0891 0.2474
Brugia malayi Ets-domain containing protein 0.0072 0.0449 0.1197
Trypanosoma brucei orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0128 0.0891 0.2435
Trichomonas vaginalis set domain proteins, putative 0.0234 0.1727 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 0 Inhibition of FMS-induced proliferation of bone marrow derived human macrophages ChEMBL. 18242992
IC50 (binding) = 0.0063 uM Inhibition of human cytoplasmic FMS expressed in Sf9-baculovirus system after 80 mins by fluorescence polarization ChEMBL. 18242992
IC50 (binding) = 0.0063 uM Inhibition of human cytoplasmic FMS expressed in Sf9-baculovirus system after 80 mins by fluorescence polarization ChEMBL. 18242992

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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