Detailed information for compound 1776471
Basic information
Technical information
- Name: Unnamed compound
- MW: 308.335 | Formula: C17H16N4O2
-
H donors: 1
H acceptors: 4
LogP: 1.3
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2c1cccc2
- InChi: 1S/C17H16N4O2/c18-10-12-4-3-9-21(12)16(22)11-20-17(23)14-7-8-19-15-6-2-1-5-13(14)15/h1-2,5-8,12H,3-4,9,11H2,(H,20,23)/t12-/m0/s1
- InChiKey: MTHMMXFBHKGAAI-LBPRGKRZSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Mus musculus | fibroblast activation protein | Starlite/ChEMBL | References |
| Homo sapiens | dipeptidyl-peptidase 7 | No references | |
| Homo sapiens | prolyl endopeptidase | 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 |
|---|---|---|---|---|---|
| Trypanosoma cruzi | serine carboxypeptidase S28, putative | dipeptidyl-peptidase 7 | 492 aa | 471 aa | 25.7 % |
| Trypanosoma brucei | oligopeptidase b | prolyl endopeptidase | 710 aa | 630 aa | 27.0 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Leishmania major | prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative | 0.0175 | 0.3003 | 1 |
| Loa Loa (eye worm) | TK protein kinase | 0.0054 | 0.0008 | 0.002 |
| Brugia malayi | protein-tyrosine kinase | 0.0054 | 0.0008 | 0.002 |
| Toxoplasma gondii | prolyl endopeptidase | 0.0175 | 0.3003 | 1 |
| Schistosoma mansoni | dipeptidyl-peptidase 9 (S09 family) | 0.0087 | 0.0824 | 0.0816 |
| Mycobacterium leprae | PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) | 0.0079 | 0.0638 | 0.5 |
| Brugia malayi | SH2 domain containing protein | 0.0054 | 0.0008 | 0.002 |
| Mycobacterium tuberculosis | Probable protease II PtrBa [first part] (oligopeptidase B) | 0.0142 | 0.218 | 1 |
| Loa Loa (eye worm) | SRC-1 | 0.0054 | 0.0008 | 0.002 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0054 | 0.0008 | 0.002 |
| Brugia malayi | SRC-1 | 0.0054 | 0.0008 | 0.002 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0054 | 0.0008 | 0.002 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0054 | 0.0008 | 0.002 |
| Trypanosoma cruzi | prolyl endopeptidase | 0.0175 | 0.3003 | 1 |
| Brugia malayi | prolyl oligopeptidase family protein | 0.0087 | 0.0824 | 0.1928 |
| Schistosoma mansoni | prolyl oligopeptidase (S09 family) | 0.0175 | 0.3003 | 0.2997 |
| Entamoeba histolytica | SH2-protein kinase domain containing protein | 0.0054 | 0.0008 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0054 | 0.0008 | 0.002 |
| Brugia malayi | prolyl oligopeptidase family protein | 0.0175 | 0.3003 | 0.7029 |
| Brugia malayi | Protein kinase domain containing protein | 0.0054 | 0.0008 | 0.002 |
| Echinococcus granulosus | dipeptidyl aminopeptidaseprotein | 0.0226 | 0.4273 | 0.4268 |
| Trypanosoma brucei | serine peptidase, Clan SC, Family S9B | 0.0087 | 0.0824 | 0.0784 |
| Trypanosoma brucei | prolyl endopeptidase | 0.0175 | 0.3003 | 1 |
| Echinococcus multilocularis | Dipeptidyl peptidase 9 | 0.0087 | 0.0824 | 0.0816 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0054 | 0.0008 | 0.002 |
| Brugia malayi | Protein kinase domain containing protein | 0.0054 | 0.0008 | 0.002 |
| Echinococcus granulosus | prolyl endopeptidase | 0.0175 | 0.3003 | 0.2997 |
| Echinococcus multilocularis | prolyl endopeptidase | 0.0175 | 0.3003 | 0.2997 |
| Brugia malayi | Protein kinase domain containing protein | 0.0054 | 0.0008 | 0.002 |
| Loa Loa (eye worm) | hypothetical protein | 0.0175 | 0.3003 | 0.7029 |
| Schistosoma mansoni | family S28 unassigned peptidase (S28 family) | 0.0456 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0054 | 0.0008 | 0.002 |
| Onchocerca volvulus | Dipeptidyl peptidase family member 1 homolog | 0.0226 | 0.4273 | 1 |
| Schistosoma mansoni | subfamily S9B unassigned peptidase (S09 family) | 0.0226 | 0.4273 | 0.4268 |
| Brugia malayi | prolyl oligopeptidase family protein | 0.0226 | 0.4273 | 1 |
| Echinococcus granulosus | Dipeptidyl peptidase 9 | 0.0087 | 0.0824 | 0.0816 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0054 | 0.0008 | 0.002 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0054 | 0.0008 | 0.002 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0054 | 0.0008 | 0.002 |
| Loa Loa (eye worm) | prolyl oligopeptidase | 0.0226 | 0.4273 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.0054 | 0.0008 | 0.002 |
| Trypanosoma cruzi | serine peptidase, Clan SC, Family S9B | 0.0087 | 0.0824 | 0.0784 |
| Trypanosoma cruzi | dipeptidyl-peptidase 8-like serine peptidase | 0.0087 | 0.0824 | 0.0784 |
| Trypanosoma brucei | Dipeptidyl-peptidase 8-like, putative | 0.0087 | 0.0824 | 0.0784 |
| Brugia malayi | hypothetical protein | 0.0054 | 0.0008 | 0.002 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0054 | 0.0008 | 0.002 |
| Echinococcus multilocularis | Lysosomal Pro X carboxypeptidase | 0.0456 | 1 | 1 |
| Mycobacterium ulcerans | protease II (oligopeptidase B), PtrB | 0.0079 | 0.0638 | 0.5 |
| Leishmania major | dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B | 0.0087 | 0.0824 | 0.0784 |
| Brugia malayi | Tyrosine-protein kinase abl-1 | 0.0054 | 0.0008 | 0.002 |
| Schistosoma mansoni | prolyl oligopeptidase (S09 family) | 0.0175 | 0.3003 | 0.2997 |
| Onchocerca volvulus | Prolyl endopeptidase homolog | 0.0175 | 0.3003 | 0.7023 |
| Loa Loa (eye worm) | TK/ABL protein kinase | 0.0054 | 0.0008 | 0.002 |
| Brugia malayi | SH2 domain containing protein | 0.0054 | 0.0008 | 0.002 |
| Brugia malayi | Protein kinase domain containing protein | 0.0054 | 0.0008 | 0.002 |
| Echinococcus multilocularis | dipeptidyl aminopeptidaseprotein | 0.0226 | 0.4273 | 0.4268 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0054 | 0.0008 | 0.002 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (ADMET) | > 64 uM | Cytotoxicity against human MRC5 cells assessed as reduction in cell viability after 3 days by resazurin assay | ChEMBL. | 24617858 |
| IC50 (binding) | = 10.3 nM | Enzymatic Assay | BINDINGDB. | No reference |
| IC50 (binding) | = 860 nM | Enzymatic Assay | BINDINGDB. | No reference |
| IC50 (binding) | = 860 nM | Enzymatic Assay | BINDINGDB. | No reference |
| IC50 (binding) | = 83500 nM | Enzymatic Assay | BINDINGDB. | No reference |
| IC50 (binding) | > 100000 nM | Enzymatic Assay | BINDINGDB. | No reference |
| IC50 (binding) | > 100000 nM | Enzymatic Assay | BINDINGDB. | No reference |
| IC50 (binding) | > 100000 nM | Enzymatic Assay | BINDINGDB. | No reference |
| IC50 (binding) | > 100000 nM | Enzymatic Assay | BINDINGDB. | No reference |
| IC50 (binding) | > 100000 nM | Enzymatic Assay | BINDINGDB. | No reference |
| IC50 (binding) | > 100000 nM | Enzymatic Assay | BINDINGDB. | No reference |
| IC50 (binding) | = 0.0103 uM | Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition | ChEMBL. | 24900696 |
| IC50 (binding) | = 0.0103 uM | Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry | ChEMBL. | 24617858 |
| IC50 (binding) | = 0.86 uM | Inhibition of human recombinant PREP expressed in Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition | ChEMBL. | 24900696 |
| IC50 (binding) | = 0.86 uM | Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry | ChEMBL. | 24617858 |
| IC50 (binding) | > 100 uM | Inhibition of DPP2 in human seminal plasma using Lys-Ala-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition | ChEMBL. | 24900696 |
| IC50 (binding) | > 100 uM | Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition | ChEMBL. | 24900696 |
| IC50 (binding) | > 100 uM | Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry | ChEMBL. | 24617858 |
| IC50 (binding) | > 100 uM | Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry | ChEMBL. | 24617858 |
| Ki (binding) | = 3 nM | Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-nitroanilide as substrate incubated for 15 mins prior to substrate addition | ChEMBL. | 24900696 |
| Stabilty (ADMET) | = 100 % | Stability in mouse plasma assessed as unchanged compound at 6 hrs | ChEMBL. | 24617858 |
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: CHEMBL2385281
Bibliographic References
2 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.