Detailed information for compound 1149544

Basic information

Technical information
  • TDR Targets ID: 1149544
  • Name: 2-[2-(9H-fluoren-4-ylcarbamoyl)phenyl]benzoic acid
  • MW: 405.445 | Formula: C27H19NO3
  • H donors: 2 H acceptors: 3 LogP: 5.54 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1ccccc1c1ccccc1C(=O)Nc1cccc2c1c1ccccc1C2
  • InChi: 1S/C27H19NO3/c29-26(22-13-5-3-11-20(22)21-12-4-6-14-23(21)27(30)31)28-24-15-7-9-18-16-17-8-1-2-10-19(17)25(18)24/h1-15H,16H2,(H,28,29)(H,30,31)
  • InChiKey: ICHPEZJOLYKKSM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[2-[(9H-fluoren-4-ylamino)-oxomethyl]phenyl]benzoic acid
  • 27021-94-9
  • NSC128596

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Trypanosoma brucei UDP-galactose 4-epimerase Starlite/ChEMBL References
Trypanosoma brucei gambiense UDP-galactose 4-epimerase, putative References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani udp-glc 4'-epimerase, putative Get druggable targets OG5_126853 All targets in OG5_126853
Trypanosoma cruzi UDP-galactose 4-epimerase Get druggable targets OG5_126853 All targets in OG5_126853
Trichomonas vaginalis NAD dependent epimerase/dehydratase, putative Get druggable targets OG5_126853 All targets in OG5_126853
Trypanosoma brucei gambiense UDP-galactose 4-epimerase, putative Get druggable targets OG5_126853 All targets in OG5_126853
Echinococcus multilocularis UDP glucose 4 epimerase Get druggable targets OG5_126853 All targets in OG5_126853
Trypanosoma cruzi UDP-galactose 4-epimerase, putative Get druggable targets OG5_126853 All targets in OG5_126853
Trichomonas vaginalis UDP-glucose 4-epimerase, putative Get druggable targets OG5_126853 All targets in OG5_126853
Trypanosoma congolense UDP-galactose 4-epimerase Get druggable targets OG5_126853 All targets in OG5_126853
Leishmania infantum udp-glc 4-epimerase, putative Get druggable targets OG5_126853 All targets in OG5_126853
Trypanosoma brucei UDP-galactose 4-epimerase Get druggable targets OG5_126853 All targets in OG5_126853
Cryptosporidium parvum UDP-glucose 4-epimerase Get druggable targets OG5_126853 All targets in OG5_126853
Schistosoma mansoni UDP-glucose 4-epimerase Get druggable targets OG5_126853 All targets in OG5_126853
Cryptosporidium hominis UDP-glucose 4-epimerase Get druggable targets OG5_126853 All targets in OG5_126853
Echinococcus granulosus UDP glucose 4 epimerase Get druggable targets OG5_126853 All targets in OG5_126853
Leishmania braziliensis udp-glc 4-epimerase, putative Get druggable targets OG5_126853 All targets in OG5_126853
Candida albicans likely UDP glucose-4-epimerase similar to S. pombe SPBPB2B2.12c and to S. cerevisiae GAL10 (YBR019C) involved in galactose metab Get druggable targets OG5_126853 All targets in OG5_126853
Leishmania mexicana udp-glc 4-epimerase, putative Get druggable targets OG5_126853 All targets in OG5_126853
Neospora caninum UDP-glucose 4-epimerase (EC 5.1.3.2), related Get druggable targets OG5_126853 All targets in OG5_126853
Loa Loa (eye worm) UDP galactose 4'-epimerase Get druggable targets OG5_126853 All targets in OG5_126853
Leishmania major udp-glc 4-epimerase, putative Get druggable targets OG5_126853 All targets in OG5_126853
Entamoeba histolytica UDP-glucose 4-epimerase, putative Get druggable targets OG5_126853 All targets in OG5_126853
Trichomonas vaginalis NAD dependent epimerase/dehydratase, putative Get druggable targets OG5_126853 All targets in OG5_126853
Giardia lamblia UDP-glucose 4-epimerase Get druggable targets OG5_126853 All targets in OG5_126853
Candida albicans likely UDP glucose-4-epimerase similar to S. pombe SPBPB2B2.12c and to S. cerevisiae GAL10 (YBR019C) involved in galactose metab Get druggable targets OG5_126853 All targets in OG5_126853
Toxoplasma gondii UDP-glucose 4-epimerase Get druggable targets OG5_126853 All targets in OG5_126853
Schistosoma japonicum ko:K01784 UDP-glucose 4-epimerase [EC5.1.3.2], putative Get druggable targets OG5_126853 All targets in OG5_126853
Brugia malayi UDP galactose 4'-epimerase Get druggable targets OG5_126853 All targets in OG5_126853
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi UDP-glucuronic acid decarboxylase UDP-galactose 4-epimerase 395 aa 376 aa 21.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0423 0.0256
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0423 0.0256
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0021 0.044 0.0904
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0029 0.077 0.1584
Schistosoma mansoni ap endonuclease 0.002 0.0423 0.018
Onchocerca volvulus 0.0032 0.0908 0.0231
Mycobacterium ulcerans Type I modular polyketide synthase 0.0029 0.077 0.4389
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0018 0.0316 0.0296
Plasmodium falciparum glutathione reductase 0.0051 0.1673 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0029 0.077 0.1584
Mycobacterium tuberculosis Probable thioesterase TesA 0.0024 0.0575 0.1182
Echinococcus multilocularis thioredoxin glutathione reductase 0.0051 0.1673 0.3271
Toxoplasma gondii type I fatty acid synthase, putative 0.0021 0.0432 0.0567
Loa Loa (eye worm) fatty acid synthase 0.0029 0.0755 0.0719
Loa Loa (eye worm) hypothetical protein 0.0032 0.0908 0.0897
Brugia malayi Pre-SET motif family protein 0.0032 0.0908 0.0909
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0029 0.077 0.1584
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0029 0.077 0.0885
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0023 0.0541 0.0375
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0031 0.0843 0.1734
Leishmania major trypanothione reductase 0.0051 0.1673 0.3121
Mycobacterium ulcerans thioesterase 0.0024 0.0575 0.2497
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0031 0.0859 0.1309
Trypanosoma cruzi trypanothione reductase, putative 0.0051 0.1673 0.3271
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.013 0.4862 1
Trypanosoma brucei trypanothione reductase 0.0051 0.1673 0.3121
Leishmania major udp-glc 4-epimerase, putative 0.0125 0.4664 1
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0028 0.0734 0.151
Trypanosoma brucei UDP-galactose 4-epimerase 0.0125 0.4664 1
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0024 0.0556 0.1144
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0055 0.1821 0.1969
Mycobacterium ulcerans polyketide synthase Pks9 0.0019 0.0373 0.0546
Mycobacterium ulcerans polyketide synthase Pks13 0.0043 0.1351 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0117 0.4334 0.8913
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0117 0.4334 0.8823
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0043 0.1351 0.2778
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0423 0.0245
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0051 0.1673 0.3441
Schistosoma mansoni ap endonuclease 0.002 0.0423 0.018
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0029 0.077 0.4389
Echinococcus multilocularis UDP glucose 4 epimerase 0.012 0.4466 1
Toxoplasma gondii exonuclease III APE 0.002 0.0423 0.0545
Entamoeba histolytica UDP-glucose 4-epimerase, putative 0.012 0.4466 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.0908 0.1002
Echinococcus granulosus thioredoxin glutathione reductase 0.0051 0.1673 0.3271
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0031 0.0843 0.1048
Giardia lamblia UDP-glucose 4-epimerase 0.0125 0.4664 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0031 0.0843 0.1734
Plasmodium vivax SET domain protein, putative 0.0032 0.0908 0.4358
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.013 0.4862 1
Loa Loa (eye worm) UDP galactose 4'-epimerase 0.012 0.4466 0.5034
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0226 0.8737 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0908 0.1425
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0043 0.1351 0.2778
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0027 0.0693 0.0647
Mycobacterium ulcerans polyketide synthase 0.0031 0.0843 0.5094
Plasmodium falciparum thioredoxin reductase 0.0051 0.1673 1
Trypanosoma cruzi UDP-galactose 4-epimerase, putative 0.012 0.4466 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0023 0.0541 0.2172
Toxoplasma gondii UDP-glucose 4-epimerase 0.012 0.4466 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0027 0.0693 0.1425
Mycobacterium ulcerans Type I modular polyketide synthase 0.0029 0.077 0.4389
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0423 0.011
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0423 0.0333
Plasmodium vivax thioredoxin reductase, putative 0.0051 0.1673 1
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0017 0.0264 0.0542
Onchocerca volvulus Fatty acid synthase homolog 0.0052 0.1712 0.1095
Schistosoma mansoni UDP-glucose 4-epimerase 0.012 0.4466 0.7029
Loa Loa (eye worm) hypothetical protein 0.0049 0.1568 0.1665
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0423 0.0256
Loa Loa (eye worm) hypothetical protein 0.0016 0.0254 0.0137
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0423 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0423 0.0784
Trichomonas vaginalis set domain proteins, putative 0.0257 1 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0019 0.0373 0.0546
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0423 0.0245
Trichomonas vaginalis NAD dependent epimerase/dehydratase, putative 0.012 0.4466 0.4285
Plasmodium vivax glutathione reductase, putative 0.0051 0.1673 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0028 0.0734 0.151
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0031 0.0843 0.5094
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0023 0.0541 0.2172
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0117 0.4334 0.8913
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.0423 0.0869
Loa Loa (eye worm) thioredoxin reductase 0.0051 0.1673 0.1787
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0423 0.0345
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0423 0.011
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0012 0.0071 0.0146
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0908 0.1679
Mycobacterium leprae Probable polyketide synthase Pks1 0.0031 0.0843 0.1048
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0908 0.1002
Toxoplasma gondii thioredoxin reductase 0.0051 0.1673 0.347
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0019 0.0358 0.0393
Brugia malayi glutathione reductase 0.0051 0.1673 0.1798
Brugia malayi UDP galactose 4'-epimerase 0.012 0.4466 0.504
Onchocerca volvulus 0.0051 0.1639 0.1017
Trichomonas vaginalis NAD dependent epimerase/dehydratase, putative 0.012 0.4466 0.4285
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.013 0.4862 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0423 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0029 0.077 0.0885
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0908 0.1002
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0018 0.0316 0.0222
Mycobacterium ulcerans Type I modular polyketide synthase 0.0029 0.077 0.4389
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0029 0.077 0.0749
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0908 0.1425
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0117 0.4334 0.8913
Toxoplasma gondii NADPH-glutathione reductase 0.0018 0.0316 0.0296
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.0423 0.0245
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0018 0.0316 0.065
Brugia malayi Thioredoxin reductase 0.0051 0.1673 0.1798
Trypanosoma cruzi UDP-galactose 4-epimerase 0.012 0.4466 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0908 0.1002
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0423 0.0256
Mycobacterium ulcerans thioesterase TesA 0.0024 0.0575 0.2497
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0031 0.0843 0.1048
Brugia malayi Pre-SET motif family protein 0.0226 0.8737 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0018 0.0316 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0031 0.0843 0.5094
Mycobacterium tuberculosis Probable reductase 0.0117 0.4334 0.8913
Mycobacterium tuberculosis Probable dehydrogenase 0.0117 0.4334 0.8913
Toxoplasma gondii type I fatty acid synthase, putative 0.0031 0.0843 0.1528
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.0423 0.1028
Trichomonas vaginalis UDP-glucose 4-epimerase, putative 0.012 0.4466 0.4285
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0117 0.4334 0.8913
Echinococcus granulosus UDP glucose 4 epimerase 0.012 0.4466 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0031 0.0843 0.1734
Mycobacterium tuberculosis Probable oxidoreductase 0.013 0.4862 1
Mycobacterium ulcerans polyketide synthase 0.0029 0.077 0.4389
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.0908 0.1425
Mycobacterium leprae Polyketide synthase Pks13 0.0043 0.1351 0.2178
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0693 0.0659
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0423 0.0784
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0024 0.0575 0.045
Loa Loa (eye worm) glutathione reductase 0.0051 0.1673 0.1787

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 50 uM Antitrypanosomal activity against Trypanosoma brucei after 3 days by alamar blue assay ChEMBL. 20527952
EC50 (ADMET) > 50 uM Cytotoxicity against human MRC5 cells after 3 days by alamar blue assay ChEMBL. 20527952
IC50 (binding) = 8 uM Inhibition of hexahistidine-tagged Trypanosoma brucei UDP-galactose-4'epimerase expressed in Escherichia coli ChEMBL. 20527952

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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