Detailed information for compound 1624783

Basic information

Technical information
  • TDR Targets ID: 1624783
  • Name: 1-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-N-( 1,2,4-triazol-4-yl)methanimine
  • MW: 290.68 | Formula: C13H8ClFN4O
  • H donors: 0 H acceptors: 2 LogP: 2.95 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc(ccc1F)c1ccc(o1)/C=N\n1cnnc1
  • InChi: 1S/C13H8ClFN4O/c14-11-5-9(1-3-12(11)15)13-4-2-10(20-13)6-18-19-7-16-17-8-19/h1-8H/b18-6-
  • InChiKey: IPDFUZDXUJXGQX-FXBPXSCXSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[5-(3-chloro-4-fluoro-phenyl)-2-furyl]-N-(1,2,4-triazol-4-yl)methanimine
  • 1-[5-(3-chloro-4-fluorophenyl)-2-furyl]-N-(1,2,4-triazol-4-yl)methanimine
  • (Z)-[5-(3-chloro-4-fluoro-phenyl)-2-furyl]methylene-(1,2,4-triazol-4-yl)amine
  • 1-[5-(3-chloro-4-fluoro-phenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
  • [5-(3-Chloro-4-fluoro-phenyl)-furan-2-ylmethylene]-[1,2,4]triazol-4-yl-amine
  • A2399/0101624
  • ZINC00087327

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Trypanosoma brucei gambiense ATP-dependent phosphofructokinase,6-phospho-1-fructokinase No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans phosphofructokinase beta-subunit that can functionally substitute for S. cerevisiae PFK2 (YMR205C) Get druggable targets OG5_126758 All targets in OG5_126758
Trypanosoma brucei gambiense ATP-dependent phosphofructokinase,6-phospho-1-fructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania mexicana 6-phospho-1-fructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Brugia malayi 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Mycobacterium ulcerans 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania major ATP-dependent phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum ko:K00850 6-phosphofructokinase [EC2.7.1.11], putative Get druggable targets OG5_126758 All targets in OG5_126758
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans phosphofructokinase alpha subunit that can functionally substitute for S. cerevisiae PFK1 (YGR240C) Get druggable targets OG5_126758 All targets in OG5_126758
Trypanosoma congolense ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania donovani ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) Get druggable targets OG5_126758 All targets in OG5_126758
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase Get druggable targets OG5_126758 All targets in OG5_126758
Entamoeba histolytica phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Echinococcus multilocularis 6 phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus 6 phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans hypothetical protein Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma mansoni 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Entamoeba histolytica phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Entamoeba histolytica phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania infantum ATP-dependent phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans phosphofructokinase alpha subunit that can functionally substitute for S. cerevisiae PFK1 (YGR240C) Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans phosphofructokinase beta-subunit that can functionally substitute for S. cerevisiae PFK2 (YMR205C) Get druggable targets OG5_126758 All targets in OG5_126758
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Leishmania braziliensis ATP-dependent phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Brugia malayi phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma mansoni 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans fatty acid synthase Fas 0.0448 0.0923 0.0508
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.1425 0.486 0.4555
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.049 0.1093 0.1419
Mycobacterium tuberculosis Probable polyketide synthase Pks17 0.0348 0.0522 0.0678
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.1147 0.3738 0.4452
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.1514 0.5217 0.6776
Loa Loa (eye worm) AMP-binding enzyme family protein 0.1331 0.4483 0.5116
Loa Loa (eye worm) fatty acid synthase 0.1406 0.4783 0.5459
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1425 0.486 0.6312
Mycobacterium tuberculosis Polyketide synthase Pks12 0.1514 0.5217 0.6776
Mycobacterium tuberculosis Hypothetical protein 0.0429 0.0849 0.1102
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0358 0.056 0.1074
Onchocerca volvulus 0.248 0.9111 0.9285
Mycobacterium ulcerans Type I modular polyketide synthase 0.1425 0.486 0.6023
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.1381 0.4684 0.6084
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.1425 0.486 0.6023
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.072 0.2021 0.3874
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.1147 0.3738 0.4856
Mycobacterium leprae Polyketide synthase Pks13 0.213 0.7699 1
Mycobacterium ulcerans polyketide synthase 0.1425 0.486 0.6023
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.1425 0.486 0.6312
Trichomonas vaginalis conserved hypothetical protein 0.0429 0.0849 0.5
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.213 0.7699 1
Onchocerca volvulus Fatty acid synthase homolog 0.2569 0.9467 1
Loa Loa (eye worm) hypothetical protein 0.2394 0.8763 1
Mycobacterium leprae PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE) 0.0448 0.0923 0.1198
Mycobacterium tuberculosis Probable thioesterase TesA 0.1187 0.3903 0.5069
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.1024 0.3243 0.4212
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.1514 0.5217 0.6776
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.1514 0.5217 0.6522
Mycobacterium tuberculosis Conserved protein 0.0429 0.0849 0.1102
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.1165 0.3814 0.4954
Toxoplasma gondii type I fatty acid synthase, putative 0.1014 0.3206 0.6145
Brugia malayi AMP-binding enzyme family protein 0.0438 0.0884 0.0343
Mycobacterium ulcerans Type I modular polyketide synthase 0.1425 0.486 0.6023
Mycobacterium ulcerans polyketide synthase Pks13 0.213 0.7699 1
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0924 0.2843 0.5451
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.1147 0.3738 0.4452
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.1425 0.486 0.6312
Giardia lamblia Methyltransferase like 2 0.0429 0.0849 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.1425 0.486 0.6312
Mycobacterium ulcerans polyketide synthase 0.1514 0.5217 0.6522
Loa Loa (eye worm) acyl carrier protein 0.0655 0.1759 0.2007
Leishmania major hypothetical protein, conserved 0.0429 0.0849 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0942 0.2916 0.3787
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0576 0.1441 0.1871
Loa Loa (eye worm) hypothetical protein 0.0798 0.2336 0.2665
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0358 0.056 0.5
Mycobacterium ulcerans thioesterase TesA 0.1187 0.3903 0.4682
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0438 0.0884 0.1149
Mycobacterium tuberculosis Polyketide synthase Pks2 0.1381 0.4684 0.6084
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.1514 0.5217 0.6776
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0358 0.056 0.5
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0358 0.056 0.5
Mycobacterium ulcerans polyketide synthase MbtD 0.0438 0.0884 0.0454
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0358 0.056 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.1425 0.486 0.6312
Mycobacterium tuberculosis Polyketide synthase Pks13 0.213 0.7699 1
Toxoplasma gondii type I fatty acid synthase, putative 0.1514 0.5217 1
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0358 0.056 0.5
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0358 0.056 0.5
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.1187 0.3903 0.5069
Mycobacterium ulcerans Type I modular polyketide synthase 0.1425 0.486 0.6023
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0358 0.056 0.5
Brugia malayi AMP-binding enzyme family protein 0.1331 0.4483 0.4155
Mycobacterium ulcerans thioesterase 0.1187 0.3903 0.4682
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0358 0.056 0.0639
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.1514 0.5217 0.6776
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.1331 0.4483 0.5823
Schistosoma mansoni methyltransferase-related 0.0429 0.0849 1
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0448 0.0923 0.1198
Brugia malayi Methyltransferase-like protein 4 0.0429 0.0849 0.0306
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0942 0.2916 0.3299
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.081 0.2383 0.3095
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.1514 0.5217 0.6522
Mycobacterium ulcerans polyketide synthase Pks9 0.0942 0.2916 0.3299
Mycobacterium leprae Probable polyketide synthase Pks1 0.1514 0.5217 0.6776
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0358 0.056 0.5
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0358 0.056 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0731 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.2944 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 14.1254 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.0115 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 37.933 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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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