Detailed information for compound 1317560

Basic information

Technical information
  • TDR Targets ID: 1317560
  • Name: ethyl 2-[[cyclohexyl-[(2-fluorophenyl)methyl] carbamothioyl]amino]acetate
  • MW: 352.467 | Formula: C18H25FN2O2S
  • H donors: 0 H acceptors: 1 LogP: 4.28 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)CN=C(N(C1CCCCC1)Cc1ccccc1F)S
  • InChi: 1S/C18H25FN2O2S/c1-2-23-17(22)12-20-18(24)21(15-9-4-3-5-10-15)13-14-8-6-7-11-16(14)19/h6-8,11,15H,2-5,9-10,12-13H2,1H3,(H,20,24)
  • InChiKey: PIVFVYHJMFUBPM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[[cyclohexyl-[(2-fluorophenyl)methyl]amino]-thioxomethyl]amino]acetic acid ethyl ester
  • 2-[[cyclohexyl-(2-fluorobenzyl)thiocarbamoyl]amino]acetic acid ethyl ester
  • ethyl 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]ethanoate
  • MLS000689332
  • SMR000311131
  • ethyl N-{[cyclohexyl(2-fluorobenzyl)amino]carbonothioyl}glycinate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis geminin 0.0205 0.1792 0.1497
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.0968 0.2291
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0324 0.3056 1
Trypanosoma cruzi major cysteine proteinase, putative 0.01 0.068 0.1457
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.0216 0.1917 0.6272
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.0968 0.2291
Schistosoma mansoni integrin alpha-ps 0.0068 0.0347 0.1134
Trypanosoma cruzi cysteine peptidase, putative 0.0127 0.0968 0.2492
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.0216 0.1917 0.5793
Schistosoma mansoni ribonucleoside-diphosphate reductase small chain 0.0068 0.0348 0.1137
Schistosoma mansoni hypothetical protein 0.0205 0.1792 0.5864
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.0968 0.2291
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0434 0.1421
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0324 0.3056 1
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0324 0.3056 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0434 0.1421
Echinococcus granulosus tar DNA binding protein 0.0076 0.0434 0.0324
Schistosoma mansoni integrin beta subunit 0.0184 0.1569 0.5133
Mycobacterium tuberculosis Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase) 0.0072 0.0387 0.0146
Brugia malayi RNA binding protein 0.0076 0.0434 0.1053
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.0216 0.1917 0.5793
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0324 0.3056 0.2807
Trypanosoma cruzi cruzipain precursor, putative 0.0127 0.0968 0.2492
Echinococcus granulosus integrin beta 2 0.0231 0.207 0.6362
Trypanosoma cruzi cysteine peptidase, putative 0.0127 0.0968 0.2492
Loa Loa (eye worm) ribonucleotide reductase M2 B 0.0068 0.0348 0.1137
Trypanosoma cruzi ribonucleoside-diphosphate reductase small chain, putative 0.0068 0.0348 0.0261
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.0216 0.1917 0.5793
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0434 0.1421
Plasmodium falciparum eukaryotic initiation factor 4A 0.0324 0.3056 1
Leishmania major eukaryotic initiation factor 4a, putative 0.0324 0.3056 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0434 0.1053
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.0216 0.1917 0.5793
Brugia malayi ribonucleotide reductase 2 0.0068 0.0348 0.0758
Loa Loa (eye worm) hypothetical protein 0.0084 0.0513 0.1679
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0324 0.3056 1
Echinococcus multilocularis ribonucleoside diphosphate reductase subunit 0.0068 0.0348 0.0001
Leishmania major cathepsin L-like protease 0.0127 0.0968 0.2291
Trypanosoma cruzi cysteine peptidase, putative 0.0127 0.0968 0.2492
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0324 0.3056 0.5
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.0216 0.1917 0.6272
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.0968 0.2291
Loa Loa (eye worm) hypothetical protein 0.0324 0.3056 1
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.0216 0.1917 0.5793
Loa Loa (eye worm) integrin alpha pat-2 0.0235 0.2109 0.6902
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.0968 0.2291
Leishmania major cathepsin L-like protease 0.0127 0.0968 0.2291
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.0216 0.1917 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.089 0.2911
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.02 0.1747 0.5
Brugia malayi Integrin beta pat-3 precursor 0.0312 0.2926 0.9558
Echinococcus granulosus geminin 0.0205 0.1792 0.5335
Plasmodium vivax RNA helicase-1, putative 0.0324 0.3056 1
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0047 0.0125 0.0411
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.0968 0.2291
Loa Loa (eye worm) integrin beta-2 0.0312 0.2926 0.9576
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0324 0.3056 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.0968 0.2291
Leishmania major cathepsin L-like protease 0.0127 0.0968 0.2291
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.0968 0.2291
Brugia malayi eukaryotic initiation factor 4A 0.0324 0.3056 1
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0324 0.3056 0.2807
Trypanosoma cruzi ribonucleoside-diphosphate reductase small chain, putative 0.0068 0.0348 0.0261
Echinococcus multilocularis integrin beta 2 0.0231 0.207 0.1786
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0216 0.1917 0.5903
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.0968 0.2291
Echinococcus multilocularis tar DNA binding protein 0.0076 0.0434 0.0091
Loa Loa (eye worm) RNA binding protein 0.0076 0.0434 0.1421
Loa Loa (eye worm) hypothetical protein 0.0047 0.0125 0.0411
Echinococcus granulosus eukaryotic initiation factor 4A 0.0324 0.3056 1
Brugia malayi ribonucleoside-diphosphate reductase large chain, putative 0.0216 0.1917 0.6112
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0324 0.3056 1
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0324 0.3056 1
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0324 0.3056 0.5
Brugia malayi TAR-binding protein 0.0076 0.0434 0.1053
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.02 0.1747 0.5
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.02 0.1747 1
Echinococcus granulosus integrin alpha 3 0.0117 0.086 0.1894
Echinococcus granulosus ribonucleoside diphosphate reductase subunit 0.0068 0.0348 0.0004
Echinococcus multilocularis integrin alpha 3 0.0117 0.086 0.0532
Treponema pallidum ATP-dependent RNA helicase 0.0324 0.3056 1
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.0216 0.1917 0.5795
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0324 0.3056 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0116 0.0851 0.2073
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.02 0.1747 0.5168
Loa Loa (eye worm) hypothetical protein 0.0115 0.0843 0.276
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.0968 0.2291
Schistosoma mansoni integrin alpha 0.0152 0.1236 0.4045
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.0216 0.1917 0.1627
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0324 0.3056 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0324 0.3056 1
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0115 0.0843 0.245
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0324 0.3056 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0127 0.0968 0.2291
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0434 0.1421
Brugia malayi Integrin alpha pat-2 precursor 0.0152 0.1236 0.379
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0434 0.1421
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.0216 0.1917 0.5793
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0324 0.3056 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0434 0.1421
Schistosoma mansoni hypothetical protein 0.0205 0.1792 0.5864
Leishmania major eukaryotic initiation factor 4a, putative 0.0324 0.3056 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0434 0.1421

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.5131 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3489 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 20.5962 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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