Detailed information for compound 329645

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 526.459 | Formula: C23H23F5N6O3
  • H donors: 2 H acceptors: 6 LogP: 0.76 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.F[C@H]1CCN(C1)C(=O)[C@H]([C@H](c1ccc(cc1)c1ccc(cc1)F)Cn1cnnn1)N
  • InChi: 1S/C21H22F2N6O.C2HF3O2/c22-17-7-5-15(6-8-17)14-1-3-16(4-2-14)19(12-29-13-25-26-27-29)20(24)21(30)28-10-9-18(23)11-28;3-2(4,5)1(6)7/h1-8,13,18-20H,9-12,24H2;(H,6,7)/t18-,19-,20-;/m0./s1
  • InChiKey: YDIRSUGWDVKQQV-HBSNOMOYSA-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
Candida albicans dipeptidyl aminopeptidase B 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
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 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
Loa Loa (eye worm) prolyl oligopeptidase Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus granulosus dipeptidyl aminopeptidaseprotein Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein Get druggable targets OG5_128614 All targets in OG5_128614
Schistosoma japonicum ko:K01278 dipeptidyl-peptidase 4, putative 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

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 norepinephrine/norepinephrine transporter 0.0531 0.1134 0.1134
Treponema pallidum sodium- and chloride- dependent transporter 0.0531 0.1134 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1898 0.595 0.5
Chlamydia trachomatis dihydrofolate reductase 0.3048 1 0.5
Loa Loa (eye worm) thymidylate synthase 0.0585 0.1325 0.1325
Brugia malayi hypothetical protein 0.0279 0.0244 0.0244
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0585 0.1325 0.1108
Echinococcus multilocularis serotonin transporter 0.0531 0.1134 0.1134
Loa Loa (eye worm) solute carrier family 6 member 4 0.0531 0.1134 0.1134
Loa Loa (eye worm) hypothetical protein 0.0531 0.1134 0.1134
Echinococcus granulosus thymidylate synthase 0.0585 0.1325 0.1325
Onchocerca volvulus 0.0585 0.1325 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0531 0.1134 0.1134
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1898 0.595 0.5
Echinococcus granulosus dihydrofolate reductase 0.3048 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.3048 1 1
Schistosoma mansoni dihydrofolate reductase 0.3048 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0279 0.0244 0.5
Echinococcus multilocularis thymidylate synthase 0.0585 0.1325 0.1325
Onchocerca volvulus 0.0531 0.1134 0.8556
Schistosoma mansoni sodium/chloride dependent transporter 0.0531 0.1134 0.1134
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1898 0.595 0.5
Loa Loa (eye worm) serotonin transporter b 0.0531 0.1134 0.1134
Loa Loa (eye worm) hypothetical protein 0.0531 0.1134 0.1134
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.3048 1 1
Brugia malayi thymidylate synthase 0.0585 0.1325 0.1325
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.3048 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1898 0.595 0.5
Echinococcus granulosus serotonin transporter 0.0531 0.1134 0.1134
Brugia malayi Dihydrofolate reductase 0.3048 1 1
Loa Loa (eye worm) dihydrofolate reductase 0.3048 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1898 0.595 0.5
Loa Loa (eye worm) norepinephrine transporter 0.0531 0.1134 0.1134
Echinococcus multilocularis dihydrofolate reductase 0.3048 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1898 0.595 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0585 0.1325 0.1325
Loa Loa (eye worm) hypothetical protein 0.0531 0.1134 0.1134

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.192 uM Inhibitory concentration against dipeptidyl-peptidase IV ChEMBL. 15908206
IC50 (binding) = 0.192 uM Inhibitory concentration against dipeptidyl-peptidase IV ChEMBL. 15908206
IC50 (binding) > 100 uM Inhibitory concentration against dipeptidyl-peptidase II (QPP) ChEMBL. 15908206
IC50 (binding) > 100 uM Inhibitory concentration against dipeptidyl-peptidase 8 ChEMBL. 15908206
IC50 (binding) > 100 uM Inhibitory concentration against dipeptidyl-peptidase 9 ChEMBL. 15908206
IC50 (binding) > 100 uM Inhibitory concentration against dipeptidyl-peptidase II (QPP) ChEMBL. 15908206
IC50 (binding) > 100 uM Inhibitory concentration against dipeptidyl-peptidase 8 ChEMBL. 15908206
IC50 (binding) > 100 uM Inhibitory concentration against dipeptidyl-peptidase 9 ChEMBL. 15908206

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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