Detailed information for compound 1265124

Basic information

Technical information
  • TDR Targets ID: 1265124
  • Name: [4-methyl-1-oxo-1-(thiophen-2-ylmethylamino)p entan-2-yl] 4,5-dichloro-1,2-thiazole-3-carbo xylate
  • MW: 407.335 | Formula: C15H16Cl2N2O3S2
  • H donors: 1 H acceptors: 3 LogP: 5.04 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CC(C(=O)NCc1cccs1)OC(=O)c1nsc(c1Cl)Cl)C
  • InChi: 1S/C15H16Cl2N2O3S2/c1-8(2)6-10(14(20)18-7-9-4-3-5-23-9)22-15(21)12-11(16)13(17)24-19-12/h3-5,8,10H,6-7H2,1-2H3,(H,18,20)
  • InChiKey: FKNAFFINTCJRNF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [3-methyl-1-(2-thienylmethylcarbamoyl)butyl] 4,5-dichloroisothiazole-3-carboxylate
  • 4,5-dichloro-3-isothiazolecarboxylic acid [3-methyl-1-[oxo-(2-thienylmethylamino)methyl]butyl] ester
  • 4,5-dichloroisothiazole-3-carboxylic acid [3-methyl-1-(2-thienylmethylcarbamoyl)butyl] ester
  • ASN 06396804
  • 4,5-Dichloro-isothiazole-3-carboxylic acid 3-methyl-1-[(thiophen-2-ylmethyl)-carbamoyl]-butyl ester
  • MLS000121820
  • SMR000119305

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor 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
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
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
Schistosoma mansoni serine/threonine protein kinase 0.0025 0.0091 0.0093
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0051 0.1402 0.1402
Giardia lamblia Kinase, CMGC CDK 0.0051 0.1402 0.5
Trypanosoma brucei cdc2-related kinase 1 0.0051 0.1402 0.5
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0051 0.1402 0.5
Entamoeba histolytica cell division protein kinase 2, putative 0.0051 0.1402 1
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.1402 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0025 0.0091 0.0093
Echinococcus granulosus geminin 0.0205 0.9216 0.974
Echinococcus multilocularis protein kinase c epsilon type 0.0025 0.0091 0.0096
Giardia lamblia Kinase, CMGC CDK 0.0051 0.1402 0.5
Trypanosoma brucei cdc2-related kinase 3 0.0051 0.1402 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.0326 0.0326
Brugia malayi Protein kinase c protein 2 0.0025 0.0091 0.0093
Loa Loa (eye worm) hypothetical protein 0.0214 0.9674 0.9674
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0025 0.0091 0.0091
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0215 0.9765 1
Echinococcus granulosus MAP kinase activated protein kinase 2 0.0209 0.9462 1
Loa Loa (eye worm) hypothetical protein 0.019 0.8473 0.8473
Echinococcus granulosus protein kinase c iota type 0.0025 0.0091 0.0096
Schistosoma mansoni serine/threonine protein kinase 0.0025 0.0091 0.0093
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.0209 0.9462 0.9462
Onchocerca volvulus 0.0214 0.9674 0.9674
Echinococcus granulosus myotubularin protein 13 0.003 0.0326 0.0345
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0192 0.8564 0.8564
Schistosoma mansoni atypical protein kinase C 0.0025 0.0091 0.0093
Brugia malayi cell division control protein 2 homolog 0.0051 0.1402 0.1436
Echinococcus multilocularis cyclin dependent kinase 1 0.0051 0.1402 0.1482
Schistosoma mansoni serine/threonine protein kinase 0.0209 0.9462 0.969
Schistosoma mansoni hypothetical protein 0.0205 0.9216 0.9438
Schistosoma mansoni serine/threonine protein kinase 0.0025 0.0091 0.0093
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0025 0.0091 0.0091
Echinococcus multilocularis cyclin dependent kinase 0.0051 0.1402 0.1482
Echinococcus granulosus cyclin dependent kinase 5 0.0051 0.1402 0.1482
Trypanosoma cruzi cdc2-related kinase 3 0.0051 0.1402 0.5
Schistosoma mansoni protein kinase C mu 0.0215 0.9765 1
Schistosoma mansoni vav2 0.003 0.0326 0.0334
Onchocerca volvulus 0.019 0.8473 0.8473
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.1402 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.1402 0.5
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0051 0.1402 0.5
Entamoeba histolytica cell division protein kinase 2, putative 0.0051 0.1402 1
Brugia malayi protein kinase C3,putative 0.0025 0.0091 0.0093
Echinococcus multilocularis cyclin dependent kinase 5 0.0051 0.1402 0.1482
Plasmodium vivax protein kinase Crk2 0.0051 0.1402 0.5
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0051 0.1402 0.1402
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0051 0.1402 0.1402
Echinococcus multilocularis geminin 0.0205 0.9216 0.974
Brugia malayi Protein kinase domain containing protein 0.0025 0.0091 0.0093
Trypanosoma cruzi cdc2-related kinase 1 0.0051 0.1402 0.5
Trypanosoma cruzi cdc2-related kinase 3 0.0051 0.1402 0.5
Brugia malayi Pleckstrin Homology Domain 0.003 0.0326 0.0334
Brugia malayi map kinase activated protein kinase protein 2 0.0209 0.9462 0.969
Brugia malayi Protein kinase domain containing protein 0.0051 0.1402 0.1436
Schistosoma mansoni serine/threonine protein kinase 0.0051 0.1402 0.1436
Loa Loa (eye worm) hypothetical protein 0.019 0.8473 0.8473
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0051 0.1402 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0051 0.1402 0.1482
Echinococcus granulosus cyclin dependent kinase 1 0.0051 0.1402 0.1482
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.0025 0.0091 0.0096
Schistosoma mansoni serine/threonine protein kinase 0.0025 0.0091 0.0093
Echinococcus granulosus Protein kinase C brain isozyme 0.0025 0.0091 0.0096
Onchocerca volvulus 0.022 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0051 0.1402 0.1436
Echinococcus granulosus cyclin dependent kinase 0.0051 0.1402 0.1482
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0025 0.0091 0.0096
Echinococcus multilocularis myotubularin protein 13 0.003 0.0326 0.0345
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0215 0.9765 0.9765
Echinococcus granulosus protein kinase c epsilon type 0.0025 0.0091 0.0096
Schistosoma mansoni hypothetical protein 0.0205 0.9216 0.9438
Brugia malayi C1-like domain containing protein 0.0215 0.9765 1
Brugia malayi protein kinase C II. 0.0025 0.0091 0.0093
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.0025 0.0091 0.0096
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0051 0.1402 0.1482
Echinococcus multilocularis protein kinase c iota type 0.0025 0.0091 0.0096
Loa Loa (eye worm) hypothetical protein 0.0049 0.1312 0.1312
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.0209 0.9462 1
Plasmodium falciparum protein kinase 5 0.0051 0.1402 0.5
Trypanosoma cruzi cdc2-related kinase 1 0.0051 0.1402 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1636 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) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 11.6891 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) 18.526 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) = 22.3872 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) 35.4813 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 50.1187 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) 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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