Detailed information for compound 413286

Basic information

Technical information
  • TDR Targets ID: 413286
  • Name: benzyl 4-[(1,3-thiazol-2-ylamino)methyl]piper idine-1-carboxylate
  • MW: 331.433 | Formula: C17H21N3O2S
  • H donors: 1 H acceptors: 2 LogP: 3.41 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCC(CC1)CNc1nccs1)OCc1ccccc1
  • InChi: 1S/C17H21N3O2S/c21-17(22-13-15-4-2-1-3-5-15)20-9-6-14(7-10-20)12-19-16-18-8-11-23-16/h1-5,8,11,14H,6-7,9-10,12-13H2,(H,18,19)
  • InChiKey: WOIDDZSLDVWACJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • benzyl 4-[(thiazol-2-ylamino)methyl]piperidine-1-carboxylate
  • 4-[(2-thiazolylamino)methyl]-1-piperidinecarboxylic acid benzyl ester
  • phenylmethyl 4-[(1,3-thiazol-2-ylamino)methyl]piperidine-1-carboxylate
  • 4-[(thiazol-2-ylamino)methyl]piperidine-1-carboxylic acid benzyl ester
  • phenylmethyl 4-[(thiazol-2-ylamino)methyl]piperidine-1-carboxylate
  • 4-[(2-thiazolylamino)methyl]-1-piperidinecarboxylic acid phenylmethyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL References
Homo sapiens glutamate receptor, ionotropic, N-methyl D-aspartate 2B Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_129290 All targets in OG5_129290
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus glutamate NMDA receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Schistosoma japonicum ko:K05314 glutamate receptor, ionotropic, N-methyl-D-aspartate 2, invertebrate, putative Get druggable targets OG5_129290 All targets in OG5_129290
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis glutamate (NMDA) receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0394 1 1
Onchocerca volvulus 0.014 0.315 0.2558
Echinococcus multilocularis Zinc finger, RanBP2 type 0.014 0.315 0.3135
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.014 0.315 1
Trichomonas vaginalis conserved hypothetical protein 0.0394 1 0.5
Schistosoma mansoni hypothetical protein 0.0394 1 1
Echinococcus multilocularis glutamate receptor 2 0.0029 0.0147 0.0124
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0394 1 1
Echinococcus multilocularis zinc finger protein Ran binding 0.014 0.315 0.3135
Onchocerca volvulus Ubiquitin thioesterase ZRANB1 homolog 0.014 0.315 0.2558
Onchocerca volvulus 0.014 0.315 0.2558
Echinococcus multilocularis SWI:SNF matrix associated 0.0394 1 1
Schistosoma mansoni fusion 0.014 0.315 0.3135
Leishmania major hypothetical protein, conserved 0.014 0.315 1
Loa Loa (eye worm) hypothetical protein 0.014 0.315 0.315
Trypanosoma brucei hypothetical protein, conserved 0.014 0.315 1
Loa Loa (eye worm) hypothetical protein 0.014 0.315 0.315
Brugia malayi Glutamate receptor 1 precursor 0.0024 0.0023 0.0023
Brugia malayi SWIB/MDM2 domain containing protein 0.0394 1 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.014 0.315 0.315
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.014 0.315 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0023 0 0.5
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0394 1 1
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0394 1 1
Brugia malayi brahma associated protein 60 kDa 0.0394 1 1
Echinococcus granulosus zinc finger protein Ran binding 0.014 0.315 0.3048
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.014 0.315 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0029 0.0147 0.0124
Onchocerca volvulus 0.0394 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0394 1 1
Leishmania major hypothetical protein, conserved 0.014 0.315 1
Echinococcus granulosus ring and YY1 binding protein 0.014 0.315 0.3048
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0394 1 1
Brugia malayi YY1-associated factor 2 0.014 0.315 0.315
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0029 0.0147 0.0124
Schistosoma mansoni glutamate receptor NMDA 0.0029 0.0147 0.0124
Schistosoma mansoni RNA binding protein 0.014 0.315 0.3135
Plasmodium vivax hypothetical protein, conserved 0.0394 1 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.014 0.315 1
Loa Loa (eye worm) hypothetical protein 0.014 0.315 0.315
Trypanosoma cruzi WLM domain containing protein, putative 0.014 0.315 1
Leishmania major hypothetical protein, conserved 0.014 0.315 1
Schistosoma mansoni TRABID protein (C64 family) 0.014 0.315 0.3135
Loa Loa (eye worm) glutamate receptor 2 0.0024 0.0023 0.0023
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0394 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0029 0.0147 0.0124
Schistosoma mansoni cellular tumor antigen P53 0.0053 0.0795 0.0774
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0394 1 1
Echinococcus multilocularis Nuclear pore complex protein Nup153 0.014 0.315 0.3135
Chlamydia trachomatis DNA topoisomerase I 0.0394 1 0.5
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.014 0.315 1
Schistosoma mansoni hypothetical protein 0.014 0.315 0.3135
Onchocerca volvulus 0.014 0.315 0.2558
Echinococcus granulosus glutamate NMDA receptor subunit 0.0091 0.1823 0.1701
Echinococcus multilocularis SWI:SNF matrix associated 0.0394 1 1
Brugia malayi Glutamate receptor 2 precursor 0.0024 0.0023 0.0023
Echinococcus granulosus Nuclear pore complex protein Nup153 0.014 0.315 0.3048
Trypanosoma cruzi WLM domain containing protein, putative 0.014 0.315 1
Chlamydia trachomatis SWIB complex protein 0.0394 1 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.014 0.315 1
Schistosoma mansoni hypothetical protein 0.0394 1 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.014 0.315 0.315
Loa Loa (eye worm) hypothetical protein 0.014 0.315 0.315
Echinococcus granulosus tumor protein p63 0.0361 0.9118 0.9104
Echinococcus multilocularis tumor protein p63 0.0361 0.9118 0.9116
Loa Loa (eye worm) brahma associated protein 0.0394 1 1
Echinococcus granulosus SWI:SNF matrix associated 0.0394 1 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.014 0.315 0.315
Loa Loa (eye worm) hypothetical protein 0.0053 0.0795 0.0795
Brugia malayi Cytochrome P450 family protein 0.0036 0.0336 0.0336
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.014 0.315 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0029 0.0147 0.0124
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0394 1 0.5
Schistosoma mansoni brg-1 associated factor 0.0394 1 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.014 0.315 1
Schistosoma mansoni zinc finger protein 0.014 0.315 0.3135
Echinococcus multilocularis ring and YY1 binding protein 0.014 0.315 0.3135
Loa Loa (eye worm) cytochrome P450 family protein 0.0036 0.0336 0.0336
Loa Loa (eye worm) hypothetical protein 0.014 0.315 0.315
Onchocerca volvulus 0.014 0.315 0.2558
Schistosoma mansoni glutamate receptor NMDA 0.0091 0.1823 0.1804
Loa Loa (eye worm) glutamate receptor 1 0.0024 0.0023 0.0023
Echinococcus granulosus Zinc finger RanBP2 type 0.014 0.315 0.3048
Trypanosoma cruzi hypothetical protein, conserved 0.014 0.315 1
Trypanosoma brucei hypothetical protein, conserved 0.014 0.315 1
Schistosoma mansoni hypothetical protein 0.0394 1 1
Leishmania major hypothetical protein, conserved 0.014 0.315 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0091 0.1823 0.1804
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.014 0.315 0.315
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.014 0.315 1
Leishmania major hypothetical protein, conserved 0.014 0.315 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 1070 nM Displacement of [35S]MK499 from hERG potassium channel expressed in HEK293 cells ChEMBL. 17249648
Activity (binding) = 1070 nM Displacement of [35S]MK499 from hERG potassium channel expressed in HEK293 cells ChEMBL. 17249648
IC50 (ADMET) > 10 uM Inhibition of CYP2D6 in human liver microsomes ChEMBL. 17249648
IC50 (ADMET) > 10 uM Inhibition of CYP2C9 in human liver microsomes ChEMBL. 17249648
IC50 (ADMET) > 10 uM Inhibition of CYP3A4 in human liver microsomes ChEMBL. 17249648
IC50 (ADMET) > 10 uM Inhibition of CYP2D6 in human liver microsomes ChEMBL. 17249648
IC50 (ADMET) > 10 uM Inhibition of CYP2C9 in human liver microsomes ChEMBL. 17249648
IC50 (ADMET) > 10 uM Inhibition of CYP3A4 in human liver microsomes ChEMBL. 17249648
Ki (binding) = 122 nM Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells ChEMBL. 17249648
Ki (binding) = 122 nM Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells ChEMBL. 17249648

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

1 literature reference was collected for this gene.

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