Detailed information for compound 1734167

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 450.982 | Formula: C21H27ClN4O3S
  • H donors: 1 H acceptors: 4 LogP: 2.22 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C[C@@H]1C[C@H]2[C@@H](N1C(=O)[C@H](C1(CC)CCN(CC1)S(=O)(=O)c1ccc(cc1)Cl)N)C2
  • InChi: 1S/C21H27ClN4O3S/c1-2-21(19(24)20(27)26-16(13-23)11-14-12-18(14)26)7-9-25(10-8-21)30(28,29)17-5-3-15(22)4-6-17/h3-6,14,16,18-19H,2,7-12,24H2,1H3/t14-,16+,18+,19-/m1/s1
  • InChiKey: UOYIUKSERDRLHS-TWKWOARYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens dipeptidyl-peptidase 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K01278 dipeptidyl-peptidase 4, putative Get druggable targets OG5_128614 All targets in OG5_128614
Brugia malayi prolyl oligopeptidase family protein Get druggable targets OG5_128614 All targets in OG5_128614
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog Get druggable targets OG5_128614 All targets in OG5_128614
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) Get druggable targets OG5_128614 All targets in OG5_128614
Loa Loa (eye worm) prolyl oligopeptidase Get druggable targets OG5_128614 All targets in OG5_128614
Candida albicans dipeptidyl aminopeptidase B Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus granulosus dipeptidyl aminopeptidaseprotein Get druggable targets OG5_128614 All targets in OG5_128614
Candida albicans dipeptidyl aminopeptidase B Get druggable targets OG5_128614 All targets in OG5_128614

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni protein phosphatase 2C 0.037 0.0618 0.0862
Schistosoma mansoni jumonji domain containing protein 0.037 0.0618 0.0862
Toxoplasma gondii PHD-finger domain-containing protein 0.0509 0.1143 0.5051
Loa Loa (eye worm) jmjC domain-containing protein 0.037 0.0618 0.0618
Schistosoma mansoni jumonji domain containing protein 0.1898 0.6399 0.8918
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0209 0.0009 0.0044
Loa Loa (eye worm) PHD-finger family protein 0.0509 0.1143 0.1143
Echinococcus multilocularis JmjC domain containing protein 4 0.037 0.0618 0.0804
Brugia malayi jmjC domain containing protein 0.0904 0.2637 0.2637
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.1959 0.6627 0.8611
Brugia malayi jmjC domain containing protein 0.0474 0.101 0.101
Echinococcus multilocularis jumonji domain containing protein 0.0708 0.1897 0.2465
Echinococcus multilocularis peregrin 0.0509 0.1143 0.1485
Onchocerca volvulus 0.0742 0.2023 1
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0509 0.1143 0.1593
Schistosoma mansoni cpg binding protein 0.077 0.2129 0.2967
Schistosoma mansoni phd/f-box containing protein 0.037 0.0618 0.0862
Onchocerca volvulus Alhambra homolog 0.0509 0.1143 0.5651
Echinococcus granulosus jumonji domain containing 1A 0.037 0.0618 0.0804
Brugia malayi jmjC domain containing protein 0.0904 0.2637 0.2637
Schistosoma mansoni jumonji/arid domain-containing protein 0.2104 0.7176 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0209 0.0009 0.0011
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0209 0.0009 0.0012
Echinococcus granulosus jumonji domain containing protein 0.0708 0.1897 0.2465
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.2241 0.7696 1
Loa Loa (eye worm) hypothetical protein 0.0509 0.1143 0.1143
Brugia malayi jmjC domain containing protein 0.037 0.0618 0.0618
Echinococcus multilocularis cpg binding protein 0.077 0.2129 0.2766
Loa Loa (eye worm) hypothetical protein 0.1274 0.4038 0.4038
Brugia malayi jmjC domain containing protein 0.037 0.0618 0.0618
Schistosoma mansoni phosphatidylserine receptor 0.037 0.0618 0.0862
Leishmania major hypothetical protein, conserved 0.037 0.0618 1
Echinococcus granulosus PHD finger protein rhinoceros 0.0509 0.1143 0.1485
Echinococcus granulosus lysine specific demethylase 6a 0.0474 0.101 0.1313
Schistosoma mansoni cpg binding protein 0.0742 0.2023 0.2819
Echinococcus granulosus phd:f box containing protein 0.037 0.0618 0.0804
Brugia malayi PHD-finger family protein 0.0509 0.1143 0.1143
Brugia malayi CXXC zinc finger family protein 0.0742 0.2023 0.2023
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.037 0.0618 1
Toxoplasma gondii PLU-1 family protein 0.0747 0.2042 0.9021
Loa Loa (eye worm) jmjC domain-containing protein 0.1051 0.3194 0.3194
Echinococcus multilocularis PHD finger protein rhinoceros 0.0509 0.1143 0.1485
Schistosoma mansoni cpg binding protein 0.077 0.2129 0.2967
Echinococcus granulosus JmjC domain containing protein 4 0.037 0.0618 0.0804
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0805 0.2263 1
Echinococcus granulosus cpg binding protein 0.077 0.2129 0.2766
Loa Loa (eye worm) jmjC domain-containing protein 0.037 0.0618 0.0618
Loa Loa (eye worm) jmjC domain-containing protein 0.037 0.0618 0.0618
Echinococcus multilocularis jumonji domain containing 1A 0.037 0.0618 0.0804
Toxoplasma gondii histone lysine demethylase JMJD6a 0.037 0.0618 0.2733
Entamoeba histolytica protein kinase domain containing protein 0.0207 0 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0742 0.2023 0.2023
Brugia malayi Bromodomain containing protein 0.0509 0.1143 0.1143
Plasmodium vivax hypothetical protein, conserved 0.0509 0.1143 0.557
Echinococcus multilocularis lysine specific demethylase 5A 0.2076 0.707 0.9186
Brugia malayi jmjC domain containing protein 0.037 0.0618 0.0618
Echinococcus granulosus peregrin 0.0509 0.1143 0.1485
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.037 0.0618 1
Brugia malayi jmjC domain containing protein 0.2241 0.7696 0.7696
Plasmodium vivax JmjC domain containing protein 0.0749 0.2052 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.2241 0.7696 1
Entamoeba histolytica protein kinase domain containing protein 0.0207 0 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.2104 0.7176 1
Loa Loa (eye worm) hypothetical protein 0.0474 0.101 0.101
Schistosoma mansoni hypothetical protein 0.0509 0.1143 0.1593
Toxoplasma gondii hypothetical protein 0.0435 0.0862 0.3808
Schistosoma mansoni memapsin-2 (A01 family) 0.1857 0.6244 0.8702
Plasmodium falciparum phd finger protein, putative 0.0509 0.1143 0.557
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.1959 0.6627 0.8611
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0209 0.0009 0.0011
Loa Loa (eye worm) jmjC domain-containing protein 0.285 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0209 0.0009 0.0009
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0474 0.101 0.1408
Loa Loa (eye worm) prolyl oligopeptidase 0.0209 0.0009 0.0009
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.037 0.0618 1
Echinococcus multilocularis lysine specific demethylase 6a 0.0474 0.101 0.1313
Loa Loa (eye worm) hypothetical protein 0.1079 0.3298 0.3298
Echinococcus multilocularis phd:f box containing protein 0.037 0.0618 0.0804
Trichomonas vaginalis CMGC family protein kinase 0.0207 0 0.5
Plasmodium falciparum JmjC domain-containing protein, putative 0.0749 0.2052 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0509 0.1143 0.5051
Entamoeba histolytica protein kinase, putative 0.0207 0 0.5
Echinococcus granulosus lysine specific demethylase 5A 0.2104 0.7176 0.9324
Trichomonas vaginalis CMGC family protein kinase 0.0207 0 0.5
Giardia lamblia PHD finger protein 15 0.0509 0.1143 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 15 nM Inhibition of human DPP4 using gly-pro-para-nitroanilide as substrate ChEMBL. 23416006

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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