Detailed information for compound 1890037
Basic information
Technical information
- Name: Unnamed compound
- MW: 305.16 | Formula: C11H14Cl2N4O2
-
H donors: 3
H acceptors: 2
LogP: 1.75
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: C/C(=N\N=C(N)N)/c1cc(Cl)ccc1Cl.CC(=O)O
- InChi: 1S/C9H10Cl2N4.C2H4O2/c1-5(14-15-9(12)13)7-4-6(10)2-3-8(7)11;1-2(3)4/h2-4H,1H3,(H4,12,13,15);1H3,(H,3,4)/b14-5+;
- InChiKey: JEFOWZUJTFEZDC-OCSIRBNJSA-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 | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
| Homo sapiens | GNAS complex locus | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | RAB9A, member RAS oncogene family | Starlite/ChEMBL | No references |
| Homo sapiens | isocitrate dehydrogenase 1 (NADP+), soluble | Starlite/ChEMBL | No references |
| Homo sapiens | SMAD family member 2 | 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 | ras-related protein Rab-5B | RAB9A, member RAS oncogene family | 201 aa | 165 aa | 30.9 % |
| Schistosoma mansoni | GTP-binding protein alpha subunit gna | GNAS complex locus | 394 aa | 450 aa | 28.7 % |
| Brugia malayi | MH2 domain containing protein | SMAD family member 2 | 467 aa | 405 aa | 31.6 % |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.0689 | 0.2038 |
| Trypanosoma brucei | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.0019 | 0.0689 | 0.5 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 0.2503 | 0.7404 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.375 | 0.375 |
| Schistosoma mansoni | hypothetical protein | 0.0019 | 0.0687 | 0.2031 |
| Brugia malayi | calcium-independent alpha-latrotoxin receptor 2, putative | 0.0019 | 0.0687 | 0.0687 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.375 | 0.375 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 0.2503 | 0.7404 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.375 | 0.375 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0055 | 0.338 | 0.338 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0144 | 1 | 1 |
| Plasmodium falciparum | isocitrate dehydrogenase [NADP], mitochondrial | 0.0019 | 0.0689 | 0.5 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.338 | 1 |
| Mycobacterium tuberculosis | Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) | 0.0019 | 0.0689 | 0.5 |
| Brugia malayi | Latrophilin receptor protein 2 | 0.0019 | 0.0687 | 0.0687 |
| Plasmodium vivax | isocitrate dehydrogenase [NADP], mitochondrial, putative | 0.0019 | 0.0689 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.2503 | 0.5 |
| Loa Loa (eye worm) | latrophilin receptor protein 2 | 0.0019 | 0.0687 | 0.0687 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.2503 | 0.7404 |
| Loa Loa (eye worm) | hypothetical protein | 0.0019 | 0.0687 | 0.0687 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 0.338 | 0.338 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.338 | 1 |
| Echinococcus multilocularis | cadherin EGF LAG seven pass G type receptor | 0.0019 | 0.0687 | 0.2031 |
| Trypanosoma brucei | isocitrate dehydrogenase, putative | 0.0019 | 0.0689 | 0.5 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.338 | 1 |
| Echinococcus multilocularis | isocitrate dehydrogenase 2 (NADP+) | 0.0019 | 0.0689 | 0.2038 |
| Schistosoma mansoni | hypothetical protein | 0.0019 | 0.0687 | 0.2031 |
| Brugia malayi | Isocitrate dehydrogenase | 0.0019 | 0.0689 | 0.0689 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.338 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.2503 | 0.5 |
| Echinococcus multilocularis | isocitrate dehydrogenase | 0.0019 | 0.0689 | 0.2038 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.338 | 1 |
| Echinococcus granulosus | diuretic hormone 44 receptor GPRdih2 | 0.0019 | 0.0687 | 0.2031 |
| Brugia malayi | hypothetical protein | 0.0043 | 0.2503 | 0.2503 |
| Echinococcus granulosus | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.0689 | 0.2038 |
| Schistosoma mansoni | NADP-specific isocitrate dehydrogenase | 0.0019 | 0.0689 | 0.2038 |
| Echinococcus multilocularis | diuretic hormone 44 receptor GPRdih2 | 0.0019 | 0.0687 | 0.2031 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.2332 | 0.2332 |
| Trypanosoma cruzi | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.0019 | 0.0689 | 0.5 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.0689 | 0.2038 |
| Schistosoma mansoni | hypothetical protein | 0.0019 | 0.0687 | 0.2031 |
| Toxoplasma gondii | isocitrate dehydrogenase | 0.0019 | 0.0689 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.2503 | 0.7404 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.375 | 0.375 |
| Schistosoma mansoni | hypothetical protein | 0.0019 | 0.0687 | 0.2031 |
| Echinococcus granulosus | GPCR family 2 | 0.0019 | 0.0687 | 0.2031 |
| Leishmania major | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.0019 | 0.0689 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.2332 | 0.2332 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.338 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.2503 | 0.5 |
| Trypanosoma cruzi | isocitrate dehydrogenase, putative | 0.0019 | 0.0689 | 0.5 |
| Echinococcus granulosus | cadherin EGF LAG seven pass G type receptor | 0.0019 | 0.0687 | 0.2031 |
| Loa Loa (eye worm) | isocitrate dehydrogenase | 0.0019 | 0.0689 | 0.0689 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0144 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.2332 | 0.6899 |
| Echinococcus multilocularis | NADP dependent isocitrate dehydrogenase | 0.0019 | 0.0689 | 0.2038 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.2503 | 0.5 |
| Toxoplasma gondii | isocitrate dehydrogenase | 0.0019 | 0.0689 | 0.5 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.338 | 1 |
| Brugia malayi | isocitrate dehydrogenase | 0.0019 | 0.0689 | 0.0689 |
| Echinococcus multilocularis | GPCR, family 2 | 0.0019 | 0.0687 | 0.2031 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 3.1623 uM | PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 3.9811 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] | ChEMBL. | No reference |
| Potency (functional) | = 5.6234 um | PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 6.3096 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) | 12.9953 uM | PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 14.1254 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 16.3601 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) | 20.5878 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) | 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 |
| Potency (functional) | 70.7946 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| 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: CHEMBL3212031
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.