Detailed information for compound 1406877

Basic information

Technical information
  • TDR Targets ID: 1406877
  • Name: 4-amino-N'-[1-(4-ethoxyphenyl)-2-oxo-2-(oxola n-2-ylmethylamino)ethyl]-N'-(4-fluorophenyl)- 1,2-thiazole-3,5-dicarboxamide
  • MW: 541.594 | Formula: C26H28FN5O5S
  • H donors: 3 H acceptors: 4 LogP: 3.3 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOc1ccc(cc1)C(N(C(=O)c1snc(c1N)C(=O)N)c1ccc(cc1)F)C(=O)NCC1CCCO1
  • InChi: 1S/C26H28FN5O5S/c1-2-36-18-11-5-15(6-12-18)22(25(34)30-14-19-4-3-13-37-19)32(17-9-7-16(27)8-10-17)26(35)23-20(28)21(24(29)33)31-38-23/h5-12,19,22H,2-4,13-14,28H2,1H3,(H2,29,33)(H,30,34)
  • InChiKey: HHLSJGIUXPPCAR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-amino-N'-[1-(4-ethoxyphenyl)-2-oxo-2-(tetrahydrofuran-2-ylmethylamino)ethyl]-N'-(4-fluorophenyl)isothiazole-3,5-dicarboxamide
  • 4-amino-N'-[1-(4-ethoxyphenyl)-2-oxo-2-(2-tetrahydrofuranylmethylamino)ethyl]-N'-(4-fluorophenyl)isothiazole-3,5-dicarboxamide
  • 4-amino-N'-[1-(4-ethoxyphenyl)-2-keto-2-(tetrahydrofurfurylamino)ethyl]-N'-(4-fluorophenyl)isothiazole-3,5-dicarboxamide
  • Oprea1_458116
  • Oprea1_506844
  • ASN 04365289

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucosidase, beta, acid Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Onchocerca volvulus Glucosylceramidase homolog Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi O-Glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
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 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0337 0.3447 0.6885
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0337 0.3447 0.6885
Onchocerca volvulus Cathepsin L homolog 0.0337 0.3447 0.3447
Echinococcus multilocularis cysteine protease 0.0337 0.3447 0.6884
Onchocerca volvulus Cathepsin F homolog 0.0337 0.3447 0.3447
Onchocerca volvulus 0.0337 0.3447 0.3447
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0337 0.3447 0.5
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0337 0.3447 0.6884
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0312 0.2791 0.503
Leishmania major cathepsin L-like protease 0.0337 0.3447 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0337 0.3447 1
Brugia malayi Thioredoxin family protein 0.0397 0.5007 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0337 0.3447 0.6885
Mycobacterium tuberculosis Conserved protein 0.0397 0.5007 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0337 0.3447 0.6885
Entamoeba histolytica cysteine proteinase, putative 0.0337 0.3447 1
Onchocerca volvulus 0.0337 0.3447 0.3447
Leishmania major cathepsin L-like protease 0.0337 0.3447 0.5
Onchocerca volvulus 0.0337 0.3447 0.3447
Mycobacterium ulcerans hypothetical protein 0.0397 0.5007 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0337 0.3447 0.5
Mycobacterium tuberculosis Hypothetical protein 0.0397 0.5007 0.5
Leishmania major cathepsin L-like protease 0.0337 0.3447 0.5
Onchocerca volvulus 0.0337 0.3447 0.3447
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0337 0.3447 0.6885
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0337 0.3447 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0337 0.3447 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0337 0.3447 0.6885
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.2791 0.5573
Trypanosoma cruzi cysteine peptidase, putative 0.0337 0.3447 1
Toxoplasma gondii cathepsin CPL 0.0337 0.3447 0.5
Brugia malayi Cathepsin L-like precursor 0.0337 0.3447 0.6502
Schistosoma mansoni cathepsin F (C01 family) 0.0337 0.3447 0.6884
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0337 0.3447 0.6885
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.0287 0.0573
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0337 0.3447 0.6885
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0337 0.3447 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0397 0.5007 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.2791 0.5573
Loa Loa (eye worm) ctsf protein 0.0337 0.3447 1
Mycobacterium ulcerans transglutaminase family protein 0.0397 0.5007 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0337 0.3447 0.6885
Plasmodium vivax vivapain-2 0.0337 0.3447 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.2791 0.5573
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0337 0.3447 0.6885
Brugia malayi Cathepsin L-like precursor 0.0337 0.3447 0.6502
Plasmodium vivax vivapain-2 0.0337 0.3447 0.5
Schistosoma mansoni cathepsin F (C01 family) 0.0226 0.0547 0.1093
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.2791 0.5573
Brugia malayi Papain family cysteine protease containing protein 0.0337 0.3447 0.6502
Onchocerca volvulus 0.0226 0.0547 0.0547
Plasmodium falciparum cysteine proteinase falcipain 3 0.0337 0.3447 0.5
Brugia malayi Cathepsin L-like precursor 0.0337 0.3447 0.6502
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0226 0.0547 0.1093
Entamoeba histolytica cysteine proteinase, putative 0.0337 0.3447 1
Schistosoma mansoni cathepsin F (C01 family) 0.0337 0.3447 0.6884
Echinococcus multilocularis cysteine protease 0.0337 0.3447 0.6884
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0337 0.3447 0.6885
Mycobacterium ulcerans hypothetical protein 0.0397 0.5007 0.5
Brugia malayi Cathepsin L-like precursor 0.0337 0.3447 0.6502
Loa Loa (eye worm) hypothetical protein 0.0337 0.3447 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0337 0.3447 0.6884
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0337 0.3447 0.6885
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0337 0.3447 0.6885
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0337 0.3447 0.5
Leishmania major cysteine peptidase A (CPA) 0.0337 0.3447 0.5
Echinococcus multilocularis cathepsin L cysteine protease 0.0337 0.3447 0.6884
Brugia malayi Cathepsin L-like precursor 0.0337 0.3447 0.6502
Onchocerca volvulus 0.0337 0.3447 0.3447
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.0287 0.0573
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0337 0.3447 0.6885
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0337 0.3447 0.6884
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0337 0.3447 0.6885
Onchocerca volvulus 0.0337 0.3447 0.3447
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0226 0.0547 0.1093
Echinococcus granulosus cathepsin l1 0.0337 0.3447 0.6884
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.2791 0.5573
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0337 0.3447 1
Giardia lamblia Hypothetical protein 0.0397 0.5007 0.5
Echinococcus multilocularis Transglutaminase 0.0397 0.5007 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0337 0.3447 0.6885
Schistosoma mansoni hypothetical protein 0.0397 0.5007 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0337 0.3447 0.6885
Entamoeba histolytica cysteine protease, putative 0.0337 0.3447 1
Loa Loa (eye worm) cysteine protease 0.0337 0.3447 1
Trichomonas vaginalis peptide N-glycanase, putative 0.0397 0.5007 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0337 0.3447 0.6885
Leishmania major cathepsin L-like protease 0.0337 0.3447 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0397 0.5007 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0337 0.3447 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0337 0.3447 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0337 0.3447 1
Trypanosoma cruzi cruzipain precursor, putative 0.0337 0.3447 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0337 0.3447 0.6884
Onchocerca volvulus 0.0337 0.3447 0.3447
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0337 0.3447 0.6885
Trypanosoma cruzi cysteine peptidase, putative 0.0337 0.3447 1
Leishmania major cathepsin L-like protease 0.0337 0.3447 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0397 0.5007 0.5
Leishmania major cathepsin L-like protease 0.0337 0.3447 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0337 0.3447 0.5
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0337 0.3447 1
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0312 0.2791 0.7736
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0337 0.3447 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0337 0.3447 0.6885
Brugia malayi Cathepsin L-like precursor 0.0337 0.3447 0.6502
Echinococcus granulosus cathepsin l1 0.0226 0.0547 0.1093
Echinococcus granulosus cathepsin L cysteine proteinase 0.0337 0.3447 0.6884
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0337 0.3447 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0397 0.5007 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0337 0.3447 0.6885
Loa Loa (eye worm) fibroinase 0.0337 0.3447 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0337 0.3447 0.6885
Onchocerca volvulus Cathepsin L homolog 0.0337 0.3447 0.3447
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0337 0.3447 0.5
Leishmania major cathepsin L-like protease 0.0337 0.3447 0.5
Giardia lamblia Transglutaminase/protease, putative 0.0397 0.5007 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.2791 0.5573
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0337 0.3447 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0337 0.3447 0.6885
Mycobacterium tuberculosis Long conserved protein 0.0397 0.5007 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0337 0.3447 0.6885
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0337 0.3447 0.6885
Mycobacterium ulcerans putative transglutaminase-like protein 0.0397 0.5007 0.5
Echinococcus granulosus Transglutaminase 0.0397 0.5007 1
Leishmania major cathepsin L-like protease 0.0337 0.3447 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.2387 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) 9.285 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) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 11.6891 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) 15.8489 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 18.3564 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5878 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) 31.6228 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 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: 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
Homo sapiens 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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