Detailed information for compound 1407482

Basic information

Technical information
  • TDR Targets ID: 1407482
  • Name: 2-[benzoyl-(4-fluorophenyl)amino]propanoic ac id
  • MW: 287.286 | Formula: C16H14FNO3
  • H donors: 1 H acceptors: 3 LogP: 3.04 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(N(C(=O)c1ccccc1)c1ccc(cc1)F)C
  • InChi: 1S/C16H14FNO3/c1-11(16(20)21)18(14-9-7-13(17)8-10-14)15(19)12-5-3-2-4-6-12/h2-11H,1H3,(H,20,21)
  • InChiKey: AZXIYTNSTJFAMS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(4-fluorophenyl)-(oxo-phenylmethyl)amino]propanoic acid
  • 2-[benzoyl-(4-fluorophenyl)amino]propionic acid
  • 2-[(4-fluorophenyl)-phenylcarbonyl-amino]propanoic acid
  • 2-(benzoyl-4-fluoroanilino)propanoic acid
  • MLS000736101
  • SMR000338651
  • MS-1320

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0126 0.0126
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0034 0.0079 0.5
Leishmania major sir2-family protein-like protein 0.023 0.2227 0.2227
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0034 0.0079 0.0079
Echinococcus multilocularis chromobox protein 1 0.0068 0.0454 0.0454
Mycobacterium ulcerans Sir2-like regulatory protein 0.023 0.2227 0.5683
Brugia malayi TAR-binding protein 0.0069 0.0462 0.0387
Trypanosoma brucei Silent information regulator 2 related protein 3 0.0384 0.3918 0.387
Mycobacterium tuberculosis Probable oxidoreductase 0.0247 0.2418 0.6172
Echinococcus granulosus chromobox protein 1 0.0068 0.0454 0.0454
Brugia malayi transcriptional regulator, Sir2 family protein 0.023 0.2227 0.2165
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0462 0.0387
Schistosoma mansoni chromatin regulatory protein sir2 0.023 0.2227 0.2165
Trypanosoma brucei polo-like protein kinase 0.0195 0.1843 0.1779
Trypanosoma cruzi polo-like protein kinase, putative 0.0195 0.1843 0.1843
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0384 0.3918 0.3918
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0034 0.0079 0.0201
Schistosoma mansoni kinase 0.0099 0.0793 0.072
Toxoplasma gondii histone deacetylase SIR2 0.0384 0.3918 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.023 0.2227 0.2227
Loa Loa (eye worm) thioredoxin reductase 0.0098 0.0777 0.0744
Plasmodium falciparum transcriptional regulatory protein sir2b 0.023 0.2227 0.5594
Leishmania major trypanothione reductase 0.0098 0.0777 0.0777
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0069 0.0462 0.0428
Loa Loa (eye worm) hypothetical protein 0.046 0.4744 0.4725
Loa Loa (eye worm) hypothetical protein 0.023 0.2226 0.2198
Echinococcus multilocularis chromobox protein 1 0.0068 0.0454 0.0454
Plasmodium vivax hypothetical protein, conserved 0.023 0.2227 0.5594
Trypanosoma brucei trypanothione reductase 0.0098 0.0777 0.0704
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.046 0.4744 0.4744
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0223 0.2146 0.5478
Schistosoma mansoni chromatin regulatory protein sir2 0.046 0.4744 0.4702
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0034 0.0079 0.0079
Brugia malayi Thioredoxin reductase 0.0098 0.0777 0.0704
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0004 0.0004
Mycobacterium tuberculosis Transcriptional regulatory protein 0.0384 0.3918 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0034 0.0079 0.0079
Trichomonas vaginalis mercuric reductase, putative 0.0034 0.0079 0.0079
Trichomonas vaginalis chromobox protein, putative 0.0068 0.0454 0.0454
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0223 0.2146 0.7329
Schistosoma mansoni chromobox protein 0.0068 0.0454 0.0378
Brugia malayi Heterochromatin protein 1 0.0068 0.0454 0.0378
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0004 0.0004
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0223 0.2146 0.5478
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0034 0.0079 0.0079
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0462 0.0387
Echinococcus multilocularis NAD dependent deacetylase sirtuin 6 0.023 0.2227 0.2227
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0034 0.0079 0.5
Plasmodium falciparum transcriptional regulatory protein sir2a 0.0384 0.3918 1
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0384 0.3918 0.2544
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0158 0.0675
Trichomonas vaginalis CAMK family protein kinase 0.0195 0.1843 0.1843
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0034 0.0079 0.0079
Brugia malayi RNA binding protein 0.0069 0.0462 0.0387
Echinococcus granulosus tar DNA binding protein 0.0069 0.0462 0.0462
Plasmodium falciparum glutathione reductase 0.0098 0.0777 0.1819
Loa Loa (eye worm) TAR-binding protein 0.0069 0.0462 0.0428
Giardia lamblia Kinase, PLK 0.0195 0.1843 0.1779
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0098 0.0777 0.1983
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0126 0.0126
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 0.046 0.4744 0.4744
Loa Loa (eye worm) hypothetical protein 0.0038 0.0126 0.0091
Giardia lamblia Transcriptional regulator, Sir2 family 0.0384 0.3918 0.387
Loa Loa (eye worm) heterochromatin protein 1 0.0068 0.0454 0.0419
Giardia lamblia Sirtuin type 2 0.023 0.2227 0.2165
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0223 0.2146 0.5478
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0034 0.0079 0.0201
Trichomonas vaginalis CAMK family protein kinase 0.0195 0.1843 0.1843
Schistosoma mansoni chromatin regulatory protein sir2 0.0384 0.3918 0.387
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0462 0.0387
Echinococcus granulosus NAD dependent deacetylase sirtuin 7 0.023 0.2227 0.2227
Mycobacterium tuberculosis Probable dehydrogenase 0.0223 0.2146 0.5478
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 0.046 0.4744 0.4744
Plasmodium vivax NAD-dependent deacetylase, putative 0.0384 0.3918 1
Brugia malayi glutathione reductase 0.0098 0.0777 0.0704
Echinococcus granulosus chromobox protein 1 0.0068 0.0454 0.0454
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.023 0.2227 0.2227
Entamoeba histolytica hypothetical protein, conserved 0.023 0.2227 0.047
Trypanosoma cruzi polo-like protein kinase, putative 0.0195 0.1843 0.1843
Echinococcus multilocularis tar DNA binding protein 0.0069 0.0462 0.0462
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0462 0.0387
Trypanosoma brucei SIR2-like protein 4, putative 0.023 0.2227 0.2165
Trichomonas vaginalis CAMK family protein kinase 0.0195 0.1843 0.1843
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0247 0.2418 0.6172
Plasmodium vivax thioredoxin reductase, putative 0.0098 0.0777 0.1819
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0158 0.0158
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0765 0.0765
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0195 0.1843 0.1814
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0384 0.3918 0.3918
Mycobacterium tuberculosis Probable reductase 0.0223 0.2146 0.5478
Onchocerca volvulus Serine\/threonine kinase homolog 0.0195 0.1843 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0195 0.1843 0.1779
Trichomonas vaginalis CAMK family protein kinase 0.0195 0.1843 0.1843
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0158 0.0158
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0195 0.1843 0.1843
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.046 0.4744 0.4744
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0034 0.0079 0.0079
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0034 0.0079 0.0079
Leishmania major NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe 0.0384 0.3918 0.3918
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0034 0.0079 0.0201
Entamoeba histolytica NAD-dependent deacetylase 1, putative 0.023 0.2227 0.047
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0195 0.1843 0.1843
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0384 0.3918 0.3918
Trypanosoma cruzi hypothetical protein, conserved 0.0231 0.224 0.224
Trichomonas vaginalis CAMK family protein kinase 0.0195 0.1843 0.1843
Loa Loa (eye worm) RNA binding protein 0.0069 0.0462 0.0428
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0034 0.0079 0.0079
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0195 0.1843 0.1843
Brugia malayi RNA recognition motif domain containing protein 0.0069 0.0462 0.0387
Loa Loa (eye worm) glutathione reductase 0.0098 0.0777 0.0744
Trichomonas vaginalis chromobox protein, putative 0.0068 0.0454 0.0454
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0034 0.0079 0.5
Brugia malayi NAD-dependent deacetylase SIRT1 0.046 0.4744 0.4702
Loa Loa (eye worm) transcriptional regulator 0.023 0.2227 0.2199
Trypanosoma cruzi hypothetical protein, conserved 0.0231 0.224 0.224
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0038 0.0126 0.05
Loa Loa (eye worm) transcriptional regulator 0.023 0.2227 0.2199
Toxoplasma gondii histone deacetylase SIR2-like 0.023 0.2227 0.5594
Mycobacterium ulcerans NAD-dependent deacetylase 0.0384 0.3918 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0098 0.0777 0.0777
Trichomonas vaginalis CAMK family protein kinase 0.0195 0.1843 0.1843
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0034 0.0079 0.0079
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0034 0.0079 0.0079
Trypanosoma brucei hypothetical protein, conserved 0.0231 0.224 0.2179
Trichomonas vaginalis glutathione reductase, putative 0.0034 0.0079 0.0079
Brugia malayi chromobox protein homolog 3 0.0038 0.0126 0.0048
Plasmodium falciparum thioredoxin reductase 0.0098 0.0777 0.1819
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0034 0.0079 0.0079
Trichomonas vaginalis CAMK family protein kinase 0.0195 0.1843 0.1843
Schistosoma mansoni serine/threonine protein kinase 0.0195 0.1843 0.1779
Toxoplasma gondii thioredoxin reductase 0.0098 0.0777 0.1819
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0247 0.2418 0.6172
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0384 0.3918 0.3918
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0223 0.2146 0.5478
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0462 0.0387
Echinococcus multilocularis NAD dependent deacetylase sirtuin 7 0.023 0.2227 0.2227
Trypanosoma cruzi trypanothione reductase, putative 0.0098 0.0777 0.0777
Brugia malayi transcriptional regulator, Sir2 family protein 0.023 0.2227 0.2165
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0034 0.0079 0.0079
Schistosoma mansoni chromobox protein 0.0068 0.0454 0.0378
Loa Loa (eye worm) sirtuin 4 0.023 0.2227 0.2199
Trypanosoma cruzi trypanothione reductase, putative 0.0034 0.0079 0.0079
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.046 0.4744 0.4744
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.046 0.4744 0.4744
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0384 0.3918 0.3918
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0034 0.0079 0.0201
Plasmodium vivax glutathione reductase, putative 0.0098 0.0777 0.1819
Leishmania major hypothetical protein, conserved 0.0231 0.224 0.224
Echinococcus granulosus thioredoxin glutathione reductase 0.0098 0.0777 0.0777
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0247 0.2418 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0034 0.0079 0.0079
Giardia lamblia NAD-dependent histone deacetylase Sir2 0.046 0.4744 0.4702
Echinococcus granulosus NAD dependent deacetylase sirtuin 6 0.023 0.2227 0.2227
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0034 0.0079 0.0079
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0765 0.0765
Schistosoma mansoni chromatin regulatory protein sir2 0.023 0.2227 0.2165
Treponema pallidum NADH oxidase 0.0034 0.0079 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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