Detailed information for compound 927788
Basic information
Technical information
- Name: Unnamed compound
- MW: 351.366 | Formula: C18H20F3N3O
-
H donors: 1
H acceptors: 2
LogP: 2.16
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: N#C[C@@H]1C[C@H]2[C@@H](N1C(=O)C[C@@H](Cc1cc(F)c(cc1F)F)N)CCC2
- InChi: 1S/C18H20F3N3O/c19-14-8-16(21)15(20)6-11(14)4-12(23)7-18(25)24-13(9-22)5-10-2-1-3-17(10)24/h6,8,10,12-13,17H,1-5,7,23H2/t10-,12+,13-,17-/m0/s1
- InChiKey: LVDNNHBINPPRBD-IMODNSLOSA-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 |
| Homo sapiens | fibroblast activation protein, alpha | Starlite/ChEMBL | References |
| Homo sapiens | dipeptidyl-peptidase 9 | Starlite/ChEMBL | References |
| Homo sapiens | cytochrome P450, family 3, subfamily A, polypeptide 4 | Starlite/ChEMBL | References |
| Homo sapiens | dipeptidyl-peptidase 8 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | cytochrome P450 | cytochrome P450, family 3, subfamily A, polypeptide 4 | 502 aa | 492 aa | 24.2 % |
| Echinococcus multilocularis | Dipeptidyl peptidase 9 | fibroblast activation protein, alpha | 735 aa | 597 aa | 24.5 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | NADPH-dependent FMN/FAD containing oxidoreductase, putative | 0.0841 | 1 | 1 |
| Plasmodium vivax | NADPH-cytochrome p450 reductase, putative | 0.0841 | 1 | 1 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0322 | 0.1705 | 0.5 |
| Echinococcus granulosus | methionine synthase reductase | 0.052 | 0.4861 | 0.2437 |
| Trypanosoma brucei | NADPH-dependent diflavin oxidoreductase 1 | 0.0841 | 1 | 1 |
| Brugia malayi | prolyl oligopeptidase family protein | 0.0416 | 0.3206 | 0.3206 |
| Plasmodium vivax | flavodoxin domain containing protein | 0.0746 | 0.8473 | 0.8159 |
| Schistosoma mansoni | NADPH flavin oxidoreductase | 0.0424 | 0.3334 | 0.0189 |
| Schistosoma mansoni | 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase | 0.052 | 0.4861 | 0.2437 |
| Trypanosoma brucei | Dipeptidyl-peptidase 8-like, putative | 0.0416 | 0.3206 | 0.1809 |
| Trypanosoma cruzi | p450 reductase, putative | 0.0841 | 1 | 1 |
| Trypanosoma cruzi | cytochrome P450 reductase, putative | 0.0841 | 1 | 1 |
| Echinococcus granulosus | NADPH dependent diflavin oxidoreductase 1 | 0.0841 | 1 | 1 |
| Trichomonas vaginalis | sulfite reductase, putative | 0.0841 | 1 | 1 |
| Loa Loa (eye worm) | FAD binding domain-containing protein | 0.0841 | 1 | 1 |
| Brugia malayi | FAD binding domain containing protein | 0.0841 | 1 | 1 |
| Giardia lamblia | Nitric oxide synthase, inducible | 0.0746 | 0.8473 | 0.5 |
| Leishmania major | p450 reductase, putative | 0.0841 | 1 | 1 |
| Mycobacterium ulcerans | formate dehydrogenase H FdhF | 0.0841 | 1 | 0.5 |
| Plasmodium falciparum | nitric oxide synthase, putative | 0.0841 | 1 | 1 |
| Loa Loa (eye worm) | prolyl oligopeptidase | 0.0559 | 0.5494 | 0.5494 |
| Echinococcus multilocularis | NADPH dependent diflavin oxidoreductase 1 | 0.0841 | 1 | 1 |
| Leishmania major | cytochrome P450 reductase, putative | 0.0746 | 0.8473 | 0.8159 |
| Loa Loa (eye worm) | FAD binding domain-containing protein | 0.052 | 0.4861 | 0.4861 |
| Trypanosoma cruzi | serine peptidase, Clan SC, Family S9B | 0.0416 | 0.3206 | 0.1809 |
| Schistosoma mansoni | subfamily S9B unassigned peptidase (S09 family) | 0.0559 | 0.5494 | 0.3368 |
| Trypanosoma brucei | NADPH--cytochrome P450 reductase, putative | 0.0841 | 1 | 1 |
| Brugia malayi | FAD binding domain containing protein | 0.052 | 0.4861 | 0.4861 |
| Loa Loa (eye worm) | hypothetical protein | 0.0841 | 1 | 1 |
| Trypanosoma brucei | serine peptidase, Clan SC, Family S9B | 0.0416 | 0.3206 | 0.1809 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0322 | 0.1705 | 0.5 |
| Toxoplasma gondii | flavodoxin domain-containing protein | 0.0417 | 0.3232 | 1 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0322 | 0.1705 | 0.5 |
| Onchocerca volvulus | Dipeptidyl peptidase family member 1 homolog | 0.0559 | 0.5494 | 0.5 |
| Echinococcus granulosus | dipeptidyl aminopeptidaseprotein | 0.0559 | 0.5494 | 0.3368 |
| Echinococcus granulosus | NADPH cytochrome P450 reductase | 0.0841 | 1 | 1 |
| Echinococcus multilocularis | methionine synthase reductase | 0.052 | 0.4861 | 0.2437 |
| Echinococcus multilocularis | dipeptidyl aminopeptidaseprotein | 0.0559 | 0.5494 | 0.3368 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0322 | 0.1705 | 0.5 |
| Echinococcus multilocularis | NADPH cytochrome P450 reductase | 0.0841 | 1 | 1 |
| Brugia malayi | prolyl oligopeptidase family protein | 0.0559 | 0.5494 | 0.5494 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0322 | 0.1705 | 0.5 |
| Chlamydia trachomatis | sulfite reductase | 0.052 | 0.4861 | 0.5 |
| Loa Loa (eye worm) | flavodoxin family protein | 0.0322 | 0.1705 | 0.1705 |
| Leishmania major | NADPH-cytochrome p450 reductase-like protein | 0.0841 | 1 | 1 |
| Leishmania major | dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B | 0.0416 | 0.3206 | 0.1809 |
| Trichomonas vaginalis | NADPH fad oxidoreductase, putative | 0.0746 | 0.8473 | 0.8159 |
| Trypanosoma brucei | NADPH--cytochrome P450 reductase, putative | 0.0841 | 1 | 1 |
| Brugia malayi | flavodoxin family protein | 0.0322 | 0.1705 | 0.1705 |
| Schistosoma mansoni | diflavin oxidoreductase | 0.0417 | 0.3232 | 0.0039 |
| Trypanosoma brucei | NADPH-cytochrome p450 reductase, putative | 0.0841 | 1 | 1 |
| Treponema pallidum | flavodoxin | 0.0322 | 0.1705 | 0.5 |
| Toxoplasma gondii | flavodoxin domain-containing protein | 0.0417 | 0.3232 | 1 |
| Schistosoma mansoni | cytochrome P450 reductase | 0.0841 | 1 | 1 |
| Trypanosoma cruzi | dipeptidyl-peptidase 8-like serine peptidase | 0.0416 | 0.3206 | 0.1809 |
| Giardia lamblia | Hypothetical protein | 0.0746 | 0.8473 | 0.5 |
| Trypanosoma cruzi | cytochrome P450 reductase, putative | 0.0841 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AUC (functional) | = 961.7 mmol/L/min | Reduction in glucose excursion in ICR mouse assessed as glucose AUC (0 to 120 mins) at 5 mg/kg administered as single dose by oral glucose tolerance test (Rvb = 1175.5 +/- 216.4 mmol/L/min) | ChEMBL. | 25164763 |
| IC50 (ADMET) | Inhibition of CYP2C9 (unknown origin) | ChEMBL. | 25164763 | |
| IC50 (binding) | = 0.01 uM | Inhibition of human recombinant DPP4 expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay | ChEMBL. | 25164763 |
| IC50 (ADMET) | = 2.25 uM | Inhibition of CYP3A4 (unknown origin) | ChEMBL. | 25164763 |
| IC50 (binding) | = 5.66 uM | Inhibition of DPP9 (unknown origin) expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay | ChEMBL. | 25164763 |
| IC50 (binding) | = 8.98 uM | Inhibition of DPP8 (unknown origin) expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay | ChEMBL. | 25164763 |
| IC50 (binding) | = 12.46 uM | Inhibition of FAP (unknown origin) expressed in baculovirus expression system using Nle-Pro-AMC as substrate by continuous fluorometric assay | ChEMBL. | 25164763 |
| IC50 (binding) | > 40 uM | Inhibition of human ERG expressed in CHO cells after 20 mins by patch clamp assay | ChEMBL. | 25164763 |
| IC50 (binding) | = 55.3 uM | Inhibition of human ERG expressed in CHO cells after 20 mins by thallium assay | ChEMBL. | 25164763 |
| IC50 (binding) | = 71.68 uM | Inhibition of DPP7 (unknown origin) expressed in baculovirus expression system using Nle-Pro-AMC as substrate by continuous fluorometric assay | ChEMBL. | 25164763 |
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.
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
- ChEMBL: CHEMBL3330073
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.