Detailed information for compound 609008
Basic information
Technical information
- TDR Targets ID: 609008
- Name: (4-chloro-6-dimethylamino-1,3,5-triazin-2-yl) -[2-(phenoxy)ethyl]cyanamide
- MW: 318.762 | Formula: C14H15ClN6O
-
H donors: 0
H acceptors: 4
LogP: 3.57
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: N#CN(c1nc(Cl)nc(n1)N(C)C)CCOc1ccccc1
- InChi: 1S/C14H15ClN6O/c1-20(2)13-17-12(15)18-14(19-13)21(10-16)8-9-22-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3
- InChiKey: UUCKQQFJPSRZRH-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- (4-chloro-6-dimethylamino-s-triazin-2-yl)-[2-(phenoxy)ethyl]cyanamide
- (4-Chloro-6-dimethylamino-[1,3,5]triazin-2-yl)-(2-phenoxy-ethyl)-cyanamide
- BAS 00216261
- MLS000717913
- SMR000279481
- STOCK1S-55976
- Oprea1_671701
- 4-Chloro-6-(dimethylamino)-1,3,5-triazin-2-yl(2-phenoxyethyl)cyanamide
- ZINC00366105
- Cyanamide,N-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl](2-phenoxyethyl)-
- Oprea1_519412
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | parathyroid hormone 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | Starlite/ChEMBL | No references |
| Homo sapiens | TAR DNA binding protein | 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 |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 | aldehyde dehydrogenase 1 family, member A1 | 501 aa | 456 aa | 33.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | RNA binding protein | 0.0076 | 0.2699 | 0.6901 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 0.2699 | 0.2699 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0091 | 0.391 | 0.391 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0 | 0.5 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.244 | 0.244 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 0.2699 | 0.5234 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0091 | 0.391 | 0.391 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0091 | 0.391 | 0.391 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.1368 | 0.3498 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0 | 0.5 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.244 | 0.244 |
| Brugia malayi | TAR-binding protein | 0.0076 | 0.2699 | 0.6901 |
| Schistosoma mansoni | hypothetical protein | 0.0166 | 1 | 1 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.1368 | 0.3498 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0091 | 0.391 | 0.391 |
| Echinococcus multilocularis | geminin | 0.0166 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.2699 | 0.2699 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0091 | 0.391 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0091 | 0.391 | 0.391 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 0.2699 | 0.5234 |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0073 | 0.244 | 0.5 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.244 | 0.5 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 0.2699 | 0.6901 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0 | 0.5 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0091 | 0.391 | 0.391 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 0.2699 | 0.2699 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.244 | 0.5 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.244 | 0.5 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0073 | 0.244 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0166 | 1 | 1 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 0.2699 | 0.5234 |
| Mycobacterium tuberculosis | Probable aldehyde dehydrogenase | 0.0073 | 0.244 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.2699 | 0.2699 |
| Echinococcus granulosus | aldehyde dehydrogenase mitochondrial | 0.0073 | 0.244 | 0.244 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0091 | 0.391 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.2699 | 0.2699 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.2699 | 0.2699 |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0073 | 0.244 | 0.244 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.2699 | 0.2699 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0091 | 0.391 | 0.391 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence. | ChEMBL. | 22096101 | |
| CC50 (functional) | > 10 uM | Huh7 cytotoxicity for Pf inhibitors | Novartis-GNF Malaria Box. | No reference |
| CC50 | > 10 uM | NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) | ChEMBL. | 18579783 |
| EC50 (functional) | > 0.703 uM | PF proliferation inhibition 3D7 | Novartis-GNF Malaria Box. | No reference |
| EC50 (functional) | > 0.703 uM | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay | ChEMBL. | 18579783 |
| EC50 (functional) | > 1.25 uM | W2 Pf proliferation inhibition | Novartis-GNF Malaria Box. | No reference |
| EC50 (functional) | > 1.25 uM | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay | ChEMBL. | 18579783 |
| IFI promiscuity index | = 0 | IFI promiscuity index | Novartis-GNF Malaria Box. | No reference |
| Potency (functional) | 0.3294 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | 5.8584 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) | 9.2 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| Potency (functional) | 11.2202 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 14.1254 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) | 14.1254 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] | ChEMBL. | No reference |
| Potency (functional) | 19.9526 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 22.3872 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) | 29.0929 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 29.0929 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | 18579783 | |
| Homo sapiens | 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: CHEMBL597449
- Search by Novartis-GNF Malaria Box
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.