Detailed information for compound 308733

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 491.369 | Formula: C26H20Cl2N4O2
  • H donors: 3 H acceptors: 3 LogP: 6.27 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNc1ccccc1c1ccc(cc1)C(=O)Nc1ccc(cc1C(=O)Nc1ccc(cn1)Cl)Cl
  • InChi: 1S/C26H20Cl2N4O2/c1-29-22-5-3-2-4-20(22)16-6-8-17(9-7-16)25(33)31-23-12-10-18(27)14-21(23)26(34)32-24-13-11-19(28)15-30-24/h2-15,29H,1H3,(H,31,33)(H,30,32,34)
  • InChiKey: BSBNNKMENXPSEB-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Curated by TDR Targets References
Homo sapiens coagulation factor X Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Brugia malayi thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania major dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium berghei bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium knowlesi bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Theileria parva dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Trypanosoma brucei gambiense dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Cryptosporidium parvum dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) Get druggable targets OG5_127385 All targets in OG5_127385
Cryptosporidium hominis chain A, crystal structure of Dhfr Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus granulosus thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania infantum dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania braziliensis dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma japonicum ko:K00560 thymidylate synthase [EC2.1.1.45], putative Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Loa Loa (eye worm) thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Onchocerca volvulus Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus multilocularis thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Babesia bovis dihydrofolate reductase/thymidilate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127385 All targets in OG5_127385
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium yoelii thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Neospora caninum Bifunctional dihydrofolate reductase-thymidylate synthase, related Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium ulcerans thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania mexicana dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385

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
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.021 0.4036 0.4035
Trypanosoma brucei trypanothione reductase 0.0208 0.398 0.3669
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0072 0.0491 0.0268
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0441 1 1
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0441 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0072 0.0491 0.0268
Mycobacterium leprae PROBABLE INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE GUAB1(IMP DEHYDROGENASE) (IMPDH) (IMPD) 0.021 0.4036 0.4035
Trypanosoma brucei GMP reductase 0.0441 1 1
Leishmania major inosine-5-monophosphate dehydrogenase 0.0441 1 1
Leishmania major guanosine monophosphate reductase 0.0441 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0072 0.0491 0.0268
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0072 0.0491 0.0268
Loa Loa (eye worm) GMP reductase 0.0183 0.3362 0.336
Plasmodium vivax glutathione reductase, putative 0.0208 0.398 0.3949
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 0.3341 0.2997
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0072 0.0491 0.0268
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0072 0.0491 0.0268
Trypanosoma cruzi GMP reductase 0.0441 1 1
Loa Loa (eye worm) thymidylate synthase 0.013 0.198 0.1978
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0072 0.0491 0.0489
Toxoplasma gondii IMP dehydrogenas 0.0441 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0072 0.0491 0.0268
Brugia malayi GMP reductase 0.0183 0.3362 0.3362
Mycobacterium tuberculosis Hypothetical protein 0.0062 0.0229 0.0227
Trichomonas vaginalis mercuric reductase, putative 0.0072 0.0491 1
Echinococcus granulosus thymidylate synthase 0.013 0.198 0.1978
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.013 0.198 0.1978
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0415 0.9325 0.9325
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.013 0.198 0.1978
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0441 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0183 0.3341 0.2997
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0441 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0183 0.3341 0.3226
Treponema pallidum NADH oxidase 0.0072 0.0491 0.5
Brugia malayi Dihydrofolate reductase 0.0053 0.0002 0.0002
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0072 0.0491 0.0489
Plasmodium falciparum thioredoxin reductase 0.0208 0.398 0.3949
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 0.3341 0.3226
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0072 0.0491 0.0489
Onchocerca volvulus Putative GMP reductase 0.0183 0.3362 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0183 0.3341 0.2997
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.013 0.198 0.1978
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0441 1 1
Loa Loa (eye worm) IMP dehydrogenase 1 0.0441 1 1
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0441 1 1
Toxoplasma gondii thioredoxin reductase 0.0208 0.398 0.3669
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0441 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0072 0.0491 0.0489
Brugia malayi Thioredoxin reductase 0.0208 0.398 0.398
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0072 0.0491 0.0489
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0072 0.0491 0.0489
Plasmodium vivax thioredoxin reductase, putative 0.0208 0.398 0.3949
Trypanosoma cruzi GMP reductase 0.0441 1 1
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0415 0.9325 1
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB3 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0232 0.4605 0.4604
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0232 0.4605 0.4604
Trypanosoma cruzi trypanothione reductase, putative 0.0072 0.0491 0.0268
Plasmodium falciparum glutathione reductase 0.0208 0.398 0.3949
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0072 0.0491 0.0489
Echinococcus granulosus thioredoxin glutathione reductase 0.0208 0.398 0.3978
Echinococcus multilocularis thymidylate synthase 0.013 0.198 0.1978
Brugia malayi dihydrofolate reductase family protein 0.0053 0.0002 0.0002
Giardia lamblia NADH oxidase lateral transfer candidate 0.0072 0.0491 0.5
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0415 0.9325 1
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0183 0.3362 0.3362
Loa Loa (eye worm) glutathione reductase 0.0208 0.398 0.3978
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0072 0.0491 0.0489
Brugia malayi glutathione reductase 0.0208 0.398 0.398
Leishmania major trypanothione reductase 0.0208 0.398 0.3669
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0072 0.0491 0.0489
Trichomonas vaginalis glutathione reductase, putative 0.0072 0.0491 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0441 1 1
Loa Loa (eye worm) thioredoxin reductase 0.0208 0.398 0.3978
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0441 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0072 0.0491 0.0489
Brugia malayi thymidylate synthase 0.013 0.198 0.198
Mycobacterium ulcerans thymidylate synthase 0.013 0.198 0.1978
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0072 0.0491 0.0268
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0183 0.3341 0.3185
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0183 0.3362 0.3362
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0072 0.0491 0.0491
Brugia malayi hypothetical protein 0.0062 0.0229 0.0229
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0072 0.0491 0.0489
Trypanosoma cruzi trypanothione reductase, putative 0.0208 0.398 0.3839
Echinococcus multilocularis thioredoxin glutathione reductase 0.0208 0.398 0.3978
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0208 0.398 0.3978
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0441 1 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0441 1 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0072 0.0491 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.1 nM Inhibitory concentration against coagulation factor Xa. ChEMBL. 15013006
IC50 (binding) = 4.1 nM Inhibitory concentration against coagulation factor Xa. ChEMBL. 15013006

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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