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 gambiense UDP-galactose 4-epimerase, putative References
Trypanosoma brucei UDP-galactose 4-epimerase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K01784 UDP-glucose 4-epimerase [EC5.1.3.2], 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
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
Loa Loa (eye worm) UDP galactose 4'-epimerase 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
Echinococcus multilocularis UDP glucose 4 epimerase 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
Trypanosoma brucei UDP-galactose 4-epimerase 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
Trichomonas vaginalis NAD dependent epimerase/dehydratase, putative Get druggable targets OG5_126853 All targets in OG5_126853
Leishmania donovani udp-glc 4'-epimerase, putative 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
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
Trichomonas vaginalis NAD dependent epimerase/dehydratase, putative 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
Giardia lamblia 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
Trichomonas vaginalis UDP-glucose 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
Leishmania braziliensis udp-glc 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
Trypanosoma cruzi UDP-galactose 4-epimerase, putative 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
Cryptosporidium parvum UDP-glucose 4-epimerase 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
Leishmania mexicana udp-glc 4-epimerase, putative 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
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0117 0.4334 0.8823
Toxoplasma gondii UDP-glucose 4-epimerase 0.012 0.4466 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0031 0.0843 0.1048
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0019 0.0358 0.0393
Loa Loa (eye worm) hypothetical protein 0.0049 0.1568 0.1665
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0017 0.0264 0.0542
Mycobacterium ulcerans Type I modular polyketide synthase 0.0029 0.077 0.4389
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0423 0.0256
Mycobacterium leprae Probable polyketide synthase Pks1 0.0031 0.0843 0.1048
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0027 0.0693 0.1425
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0423 0.0784
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0018 0.0316 0.0222
Giardia lamblia UDP-glucose 4-epimerase 0.0125 0.4664 1
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0018 0.0316 0.0296
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0423 0.0256
Leishmania major trypanothione reductase 0.0051 0.1673 0.3121
Mycobacterium ulcerans polyketide synthase 0.0031 0.0843 0.5094
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0908 0.1425
Trichomonas vaginalis UDP-glucose 4-epimerase, putative 0.012 0.4466 0.4285
Schistosoma mansoni ap endonuclease 0.002 0.0423 0.018
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0908 0.1425
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0423 1
Mycobacterium tuberculosis Probable thioesterase TesA 0.0024 0.0575 0.1182
Echinococcus multilocularis UDP glucose 4 epimerase 0.012 0.4466 1
Trypanosoma brucei UDP-galactose 4-epimerase 0.0125 0.4664 1
Brugia malayi UDP galactose 4'-epimerase 0.012 0.4466 0.504
Loa Loa (eye worm) thioredoxin reductase 0.0051 0.1673 0.1787
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0423 0.0256
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0908 0.1002
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0018 0.0316 0.065
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0423 0.0345
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.0908 0.1425
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0012 0.0071 0.0146
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.0423 0.0245
Mycobacterium ulcerans Type I modular polyketide synthase 0.0029 0.077 0.4389
Loa Loa (eye worm) UDP galactose 4'-epimerase 0.012 0.4466 0.5034
Plasmodium vivax SET domain protein, putative 0.0032 0.0908 0.4358
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0024 0.0556 0.1144
Echinococcus granulosus thioredoxin glutathione reductase 0.0051 0.1673 0.3271
Toxoplasma gondii exonuclease III APE 0.002 0.0423 0.0545
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.0423 0.0869
Brugia malayi glutathione reductase 0.0051 0.1673 0.1798
Mycobacterium tuberculosis Probable dehydrogenase 0.0117 0.4334 0.8913
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0117 0.4334 0.8913
Trypanosoma cruzi UDP-galactose 4-epimerase 0.012 0.4466 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0029 0.077 0.1584
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0029 0.077 0.0885
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0051 0.1673 0.3441
Mycobacterium tuberculosis Probable reductase 0.0117 0.4334 0.8913
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0028 0.0734 0.151
Trichomonas vaginalis set domain proteins, putative 0.0257 1 1
Brugia malayi Pre-SET motif family protein 0.0032 0.0908 0.0909
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
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0024 0.0575 0.045
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.013 0.4862 1
Trypanosoma cruzi trypanothione reductase, putative 0.0051 0.1673 0.3271
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0423 0.0245
Mycobacterium tuberculosis Probable oxidoreductase 0.013 0.4862 1
Mycobacterium ulcerans polyketide synthase Pks13 0.0043 0.1351 1
Schistosoma mansoni ap endonuclease 0.002 0.0423 0.018
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0423 0.0784
Loa Loa (eye worm) hypothetical protein 0.0016 0.0254 0.0137
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0908 0.1002
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0423 0.0256
Onchocerca volvulus 0.0032 0.0908 0.0231
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0423 0.0245
Mycobacterium ulcerans polyketide synthase 0.0029 0.077 0.4389
Toxoplasma gondii NADPH-glutathione reductase 0.0018 0.0316 0.0296
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.0908 0.1002
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0117 0.4334 0.8913
Trichomonas vaginalis NAD dependent epimerase/dehydratase, putative 0.012 0.4466 0.4285
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0029 0.077 0.0885
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0029 0.077 0.0749
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0031 0.0859 0.1309
Onchocerca volvulus Fatty acid synthase homolog 0.0052 0.1712 0.1095
Brugia malayi Pre-SET motif family protein 0.0226 0.8737 1
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0043 0.1351 0.2778
Trichomonas vaginalis NAD dependent epimerase/dehydratase, putative 0.012 0.4466 0.4285
Leishmania major udp-glc 4-epimerase, putative 0.0125 0.4664 1
Mycobacterium ulcerans thioesterase 0.0024 0.0575 0.2497
Plasmodium falciparum thioredoxin reductase 0.0051 0.1673 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.0423 0.1028
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0423 0.0333
Plasmodium falciparum glutathione reductase 0.0051 0.1673 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0226 0.8737 1
Onchocerca volvulus 0.0051 0.1639 0.1017
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0029 0.077 0.4389
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0117 0.4334 0.8913
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0693 0.0659
Loa Loa (eye worm) glutathione reductase 0.0051 0.1673 0.1787
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0023 0.0541 0.2172
Plasmodium vivax thioredoxin reductase, putative 0.0051 0.1673 1
Trypanosoma cruzi UDP-galactose 4-epimerase, putative 0.012 0.4466 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0031 0.0843 0.1734
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0023 0.0541 0.0375
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0029 0.077 0.1584
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0908 0.1679
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0908 0.1002
Mycobacterium ulcerans Type I modular polyketide synthase 0.0029 0.077 0.4389
Plasmodium vivax glutathione reductase, putative 0.0051 0.1673 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0051 0.1673 0.3271
Mycobacterium ulcerans polyketide synthase Pks9 0.0019 0.0373 0.0546
Toxoplasma gondii type I fatty acid synthase, putative 0.0031 0.0843 0.1528
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0117 0.4334 0.8913
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0028 0.0734 0.151
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0043 0.1351 0.2778
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0023 0.0541 0.2172
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0423 0.011
Entamoeba histolytica UDP-glucose 4-epimerase, putative 0.012 0.4466 1
Trypanosoma brucei trypanothione reductase 0.0051 0.1673 0.3121
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0031 0.0843 0.5094
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.013 0.4862 1
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0031 0.0843 0.1734
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0019 0.0373 0.0546
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0423 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0031 0.0843 0.1734
Mycobacterium ulcerans thioesterase TesA 0.0024 0.0575 0.2497
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.013 0.4862 1
Toxoplasma gondii thioredoxin reductase 0.0051 0.1673 0.347
Loa Loa (eye worm) hypothetical protein 0.0032 0.0908 0.0897
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0423 0.011
Schistosoma mansoni UDP-glucose 4-epimerase 0.012 0.4466 0.7029
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0029 0.077 0.1584
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0021 0.044 0.0904
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0031 0.0843 0.5094
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0055 0.1821 0.1969
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0027 0.0693 0.0647
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0031 0.0843 0.1048
Echinococcus granulosus UDP glucose 4 epimerase 0.012 0.4466 1
Mycobacterium leprae Polyketide synthase Pks13 0.0043 0.1351 0.2178
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0018 0.0316 0.5
Brugia malayi Thioredoxin reductase 0.0051 0.1673 0.1798

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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