Detailed information for compound 868024
Basic information
Technical information
- TDR Targets ID: 868024
- Name: T5433596
- MW: 312.366 | Formula: C17H20N4O2
-
H donors: 0
H acceptors: 2
LogP: 1.52
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: CCN(C(=O)c1cc2c(n1C)nc1n(c2=O)cccc1C)CC
- InChi: 1S/C17H20N4O2/c1-5-20(6-2)17(23)13-10-12-15(19(13)4)18-14-11(3)8-7-9-21(14)16(12)22/h7-10H,5-6H2,1-4H3
- InChiKey: WKMQTKDTSORNRI-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- MLS000094481
- N,N-diethyl-1,9-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
- SMR000030042
- ZINC02917197
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | lamin A/C | Starlite/ChEMBL | No references |
| Homo sapiens | parathyroid hormone 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | hydroxyprostaglandin dehydrogenase 15-(NAD) | Starlite/ChEMBL | No 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 |
|---|---|---|---|---|---|
| Plasmodium falciparum | steroid dehydrogenase, putative | hydroxyprostaglandin dehydrogenase 15-(NAD) | 266 aa | 216 aa | 22.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | lamin | 0.0033 | 0.2676 | 0.2463 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.2676 | 0.2463 |
| Onchocerca volvulus | 0.0033 | 0.2676 | 0.5 | |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.2676 | 0.3206 |
| Echinococcus granulosus | lamin | 0.0033 | 0.2676 | 0.2463 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.7568 | 0.7568 |
| Brugia malayi | calcium-independent alpha-latrotoxin receptor 2, putative | 0.0019 | 0.0284 | 0.0284 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.2676 | 0.2676 |
| Loa Loa (eye worm) | latrophilin receptor protein 2 | 0.0019 | 0.0284 | 0.034 |
| Mycobacterium ulcerans | short-chain type dehydrogenase/reductase | 0.0074 | 1 | 0.5 |
| Schistosoma mansoni | 3-hydroxyacyl-CoA dehydrogenase | 0.0074 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.7568 | 0.9065 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.2676 | 0.2463 |
| Mycobacterium tuberculosis | Probable short-chain type dehydrogenase/reductase | 0.0074 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0019 | 0.0284 | 0.034 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.2676 | 0.3206 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.4196 | 0.5026 |
| Onchocerca volvulus | 0.0033 | 0.2676 | 0.5 | |
| Brugia malayi | Latrophilin receptor protein 2 | 0.0019 | 0.0284 | 0.0284 |
| Mycobacterium ulcerans | short-chain type dehydrogenase/reductase | 0.0074 | 1 | 0.5 |
| Echinococcus multilocularis | 3 hydroxyacyl coenzyme A dehydrogenase type 2 | 0.0074 | 1 | 1 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.7568 | 0.9065 |
| Echinococcus granulosus | 3 hydroxyacyl coenzyme A dehydrogenase type 2 | 0.0074 | 1 | 1 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.4196 | 0.4196 |
| Schistosoma mansoni | lamin | 0.0033 | 0.2676 | 0.2463 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.7568 | 0.7568 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.2676 | 0.2463 |
| Leishmania major | 3-oxoacyl-(acyl-carrier protein) reductase, putative | 0.0074 | 1 | 0.5 |
| Echinococcus multilocularis | musashi | 0.0033 | 0.2676 | 0.2463 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.2676 | 0.2463 |
| Schistosoma mansoni | intermediate filament proteins | 0.0033 | 0.2676 | 0.2463 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.2571 | 0.3079 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.2676 | 0.3206 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.4196 | 0.4027 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.2676 | 0.2676 |
| Loa Loa (eye worm) | 3-hydroxyacyl-CoA dehydrogenase type II | 0.0065 | 0.8349 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.3981 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 0.7667 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 8.9125 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 10.4179 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | = 14.1254 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 25.1189 uM | PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | 25.1189 uM | PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] | ChEMBL. | No reference |
| Potency (functional) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] | ChEMBL. | No reference |
| Potency (functional) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] | ChEMBL. | No reference |
| Potency (functional) | 29.0929 uM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] | ChEMBL. | No reference |
| Potency (functional) | = 44.6684 um | PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | ||
| Plasmodium falciparum | ChEMBL23 |
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: CHEMBL1471738
- Search by Saint Jude
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.