Detailed information for compound 1721480

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 232.25 | Formula: C14H13FO2
  • H donors: 1 H acceptors: 1 LogP: 3.99 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cc(O)c(cc1F)Oc1ccccc1
  • InChi: 1S/C14H13FO2/c1-2-10-8-13(16)14(9-12(10)15)17-11-6-4-3-5-7-11/h3-9,16H,2H2,1H3
  • InChiKey: RWRIQZXRBWGUCK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Staphylococcus aureus Enoyl-[acyl-carrier-protein] reductase [NADPH] Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium knowlesi enoyl-acyl carrier reductase, putative Get druggable targets OG5_130466 All targets in OG5_130466
Trichomonas vaginalis hypothetical protein Get druggable targets OG5_130466 All targets in OG5_130466
Neospora caninum enoyl-acyl carrier reductase, putative Get druggable targets OG5_130466 All targets in OG5_130466
Toxoplasma gondii enoyl-acyl carrier reductase ENR Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium falciparum enoyl-acyl carrier reductase Get druggable targets OG5_130466 All targets in OG5_130466
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase Get druggable targets OG5_130466 All targets in OG5_130466
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) Get druggable targets OG5_130466 All targets in OG5_130466
Chlamydia trachomatis enoyl-acyl-carrier protein reductase Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium vivax enoyl-acyl carrier protein reductase Get druggable targets OG5_130466 All targets in OG5_130466
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) Get druggable targets OG5_130466 All targets in OG5_130466
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium yoelii enoyl-acyl carrier reductase Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium berghei enoyl-acyl carrier reductase Get druggable targets OG5_130466 All targets in OG5_130466
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) dehydrogenase Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 238 aa 26.9 %
Plasmodium berghei 3-oxoacyl-[acyl-carrier-protein] reductase, putative Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 264 aa 24.2 %
Candida albicans putative short-chain alcohol dehydrogenase Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 269 aa 21.6 %
Mycobacterium ulcerans carveol-like dehydrogenase Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 234 aa 22.6 %
Candida albicans similar to peroxisomal 2,4-dienoyl-CoA reductase Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 238 aa 27.3 %
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 259 aa 21.6 %
Mycobacterium tuberculosis Probable 3-oxoacyl-[acyl-carrier protein] reductase FabG4 (3-ketoacyl-acyl carrier protein reductase) Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 255 aa 23.5 %
Drosophila melanogaster CG31549 gene product from transcript CG31549-RA Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 262 aa 27.5 %
Candida albicans similar to SOU1 but not required for sorbose utilization Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 244 aa 23.4 %
Dictyostelium discoideum glucose/ribitol dehydrogenase family protein Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 226 aa 22.6 %
Candida albicans SPS19-like orf, peroxisomal 2,4-dienoyl-CoA reductase Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 241 aa 24.9 %
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 267 aa 26.6 %
Trypanosoma brucei pteridine reductase 1 Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 276 aa 24.3 %
Mycobacterium tuberculosis Probable oxidoreductase Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 259 aa 25.5 %
Candida albicans SPS19-like orf, peroxisomal 2,4-dienoyl-CoA reductase Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 241 aa 24.9 %
Mycobacterium ulcerans short chain dehydrogenase Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 256 aa 25.4 %
Mycobacterium ulcerans oxidoreductase Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 261 aa 28.7 %
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 206 aa 25.7 %
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 265 aa 27.9 %
Trypanosoma cruzi NAD(P)-dependent oxidoreductase, putative Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 269 aa 21.2 %
Schistosoma mansoni 3-oxoacyl-[ACP] reductase Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 270 aa 24.8 %
Plasmodium yoelii 3-oxoacyl-acyl-carrier protein reductase precursor Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 266 aa 24.8 %
Candida albicans sorbose utilization/short-chain alcohol dehydrogenase Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 261 aa 26.1 %
Trypanosoma cruzi NAD(P)-dependent oxidoreductase, putative Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 269 aa 21.6 %
Candida albicans similar to bacterial reductase Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 271 aa 25.1 %
Trypanosoma congolense short chain dehydrogenase, putative Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 253 aa 19.8 %
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 265 aa 25.3 %
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 221 aa 21.7 %
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 252 aa 25.4 %
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 260 aa 26.9 %
Schistosoma japonicum ko:K00100 retinol dehydrogenase 14 (all-trans/9-cis/11-cis) [EC:1.1.1.-], putative Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 206 aa 21.8 %
Mycobacterium ulcerans short chain dehydrogenase Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 254 aa 24.8 %
Candida albicans putative short-chain alcohol dehydrogenase Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 269 aa 21.6 %
Candida albicans similar to Sou1p but not required for sorbose utilization Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 244 aa 23.4 %
Mycobacterium ulcerans short chain dehydrogenase Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 262 aa 27.1 %
Schistosoma japonicum ko:K00065 2-deoxy-D-gluconate 3-dehydrogenase [EC1.1.1.125], putative Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 263 aa 24.0 %
Onchocerca volvulus Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 252 aa 27.0 %
Toxoplasma gondii short chain dehydrogenase family protein, putative Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 250 aa 22.8 %
Trypanosoma brucei beta-D-hydroxybutyrate dehydrogenase Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 269 aa 21.9 %
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 252 aa 23.4 %
Dictyostelium discoideum short-chain dehydrogenase/reductase family protein Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 239 aa 23.9 %
Mycobacterium ulcerans 3-ketoacyl-ACP reductase Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 259 aa 23.6 %
Candida albicans short-chain alcohol dehydrogenase superfamily Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 271 aa 25.1 %
Trypanosoma brucei gambiense NAD or NADP dependent oxidoreductase,putative Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 274 aa 23.0 %
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 206 aa 21.4 %
Mycobacterium leprae PROBABLE 3-OXOACYL-[ACYL-CARRIER PROTEIN] REDUCTASE FABG4 (3-KETOACYL-ACYL CARRIER PROTEIN REDUCTASE) Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 253 aa 25.3 %
Mycobacterium tuberculosis Possible oxidoreductase Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 263 aa 25.1 %
Candida albicans sorbose utilization/short-chain alcohol dehydrogenase Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 261 aa 26.1 %
Trypanosoma congolense pteridine reductase 1 Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 278 aa 23.0 %
Mycobacterium ulcerans 3-ketoacyl-ACP reductase Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 261 aa 27.6 %
Mycobacterium ulcerans short chain dehydrogenase Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 239 aa 23.4 %
Dictyostelium discoideum hypothetical protein Enoyl-[acyl-carrier-protein] reductase [NADPH]   256 aa 259 aa 22.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0213 0.0281
Loa Loa (eye worm) hypothetical protein 0.0048 0.1013 0.1469
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0618 0.0549
Loa Loa (eye worm) inositol-1 0.0036 0.0618 0.0879
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0213 0.2356
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0618 0.0817
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0019 0.0088 0.009
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0025 0.0272 0.0284
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0618 0.0355
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0618 1
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0025 0.0272 0.1461
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0025 0.0272 0.3473
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.1013 0.1469
Schistosoma mansoni hypothetical protein 0.0332 1 1
Schistosoma mansoni hypothetical protein 0.0033 0.053 0.0266
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0213 0.2356
Brugia malayi Inositol-1 0.0036 0.0618 0.0622
Mycobacterium ulcerans hypothetical protein 0.0023 0.0213 0.0281
Loa Loa (eye worm) hypothetical protein 0.0023 0.0213 0.0274
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0.0499 0.0451
Onchocerca volvulus 0.0023 0.0213 0.1426
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0618 1
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0223 0.6568 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0032 0.0499 0.076
Echinococcus granulosus survival motor neuron protein 1 0.0228 0.6726 0.6634
Leishmania major eukaryotic initiation factor 4a, putative 0.0025 0.0272 0.3473
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0618 1
Trichomonas vaginalis hypothetical protein 0.0223 0.6568 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0213 0.0324
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0213 0.2356
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0213 0.0281
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0964 0.1153
Schistosoma mansoni inositol monophosphatase 0.0036 0.0618 0.0355
Mycobacterium ulcerans 3-alpha-hydroxysteroid dehydrogenase 0.0019 0.0088 0.009
Loa Loa (eye worm) hypothetical protein 0.0228 0.6726 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.1013 0.1229
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0618 0.0355
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.053 0.0487
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0223 0.6568 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0618 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0618 0.0549
Loa Loa (eye worm) hypothetical protein 0.0025 0.0272 0.0362
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0019 0.0088 0.009
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0213 0.0324
Mycobacterium ulcerans short chain dehydrogenase 0.0019 0.0088 0.009
Leishmania major eukaryotic initiation factor 4a, putative 0.0025 0.0272 0.3473
Plasmodium falciparum eukaryotic initiation factor 4A 0.0025 0.0272 0.0371
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0223 0.6568 1
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0223 0.6568 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.053 0.0748
Schistosoma mansoni hypothetical protein 0.0047 0.0964 0.0711
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.003 0.0045
Loa Loa (eye worm) hypothetical protein 0.0023 0.0213 0.0274
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0213 0.0281
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0223 0.6568 1
Echinococcus multilocularis geminin 0.0332 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0213 0.0281
Loa Loa (eye worm) hypothetical protein 0.0023 0.0213 0.0274
Brugia malayi eukaryotic initiation factor 4A 0.0025 0.0272 0.0091
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0618 1
Plasmodium vivax RNA helicase-1, putative 0.0025 0.0272 0.0371
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0618 0.0549
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0223 0.6568 1
Onchocerca volvulus 0.0047 0.0964 1
Echinococcus multilocularis survival motor neuron protein 1 0.0228 0.6726 0.6634
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0213 0.0281
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0025 0.0272 0.0414
Schistosoma mansoni inositol monophosphatase 0.0036 0.0618 0.0355
Schistosoma mansoni survival motor neuron protein 0.0047 0.0964 0.0711
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0025 0.0272 0.3473
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0025 0.0272 0.3473
Brugia malayi hypothetical protein 0.0228 0.6726 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0213 0.0281
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0025 0.0272 0.5
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0223 0.6568 1
Treponema pallidum ATP-dependent RNA helicase 0.0025 0.0272 0.5
Schistosoma mansoni hypothetical protein 0.0332 1 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.0223 0.6568 1
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0025 0.0272 0.2101
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0213 0.0281
Mycobacterium tuberculosis Probable oxidoreductase 0.0019 0.0088 0.0134
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0618 0.09
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.1013 0.1229

Activities

Activity type Activity value Assay description Source Reference
ED50 (ADMET) = 16 ug ml-1 Cytotoxicity against human HepG2 cells ChEMBL. 23092194
IC50 (binding) = 0.037 uM Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins ChEMBL. 23092194
MIC (functional) = 1 ug ml-1 Antibacterial activity against Escherichia coli C7 after 18 hrs by broth microdilution method ChEMBL. 23092194

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.