Detailed information for compound 1855982
Basic information
Technical information
- Name: Unnamed compound
- MW: 329.182 | Formula: C13H14Cl2N4O2
-
H donors: 3
H acceptors: 4
LogP: 2.65
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: OCc1cnc(c(c1/C=N/Nc1cccc(n1)Cl)O)C.Cl
- InChi: 1S/C13H13ClN4O2.ClH/c1-8-13(20)10(9(7-19)5-15-8)6-16-18-12-4-2-3-11(14)17-12;/h2-6,19-20H,7H2,1H3,(H,17,18);1H/b16-6+;
- InChiKey: NYRGMFIQEMWFSM-FPUQOWELSA-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 |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | carbonic anhydrase-like protein, putative | 0.1489 | 1 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.1422 | 0.9222 | 0.5 |
| Schistosoma mansoni | carbonic anhydrase | 0.1106 | 0.5552 | 0.5397 |
| Leishmania major | carbonic anhydrase-like protein | 0.1489 | 1 | 1 |
| Entamoeba histolytica | carbonic anhydrase, putative | 0.1106 | 0.5552 | 0.5 |
| Mycobacterium tuberculosis | Beta-carbonic anhydrase | 0.0944 | 0.367 | 1 |
| Brugia malayi | Putative carbonic anhydrase 5 precursor | 0.1489 | 1 | 1 |
| Schistosoma mansoni | carbonic anhydrase II (carbonate dehydratase II) | 0.1489 | 1 | 1 |
| Trypanosoma brucei | carbonic anhydrase-like protein | 0.1489 | 1 | 0.5 |
| Loa Loa (eye worm) | carbonic anhydrase 3 | 0.1489 | 1 | 1 |
| Plasmodium falciparum | carbonic anhydrase | 0.0656 | 0.0336 | 0.5 |
| Schistosoma mansoni | carbonic anhydrase II (carbonate dehydratase II) | 0.1489 | 1 | 1 |
| Mycobacterium ulcerans | carbonic anhydrase | 0.1422 | 0.9222 | 1 |
| Echinococcus granulosus | carbonic anhydrase II | 0.1489 | 1 | 1 |
| Loa Loa (eye worm) | eukaryotic-type carbonic anhydrase | 0.1489 | 1 | 1 |
| Mycobacterium leprae | CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) | 0.1106 | 0.5552 | 0.5 |
| Echinococcus multilocularis | carbonic anhydrase II | 0.1489 | 1 | 1 |
| Toxoplasma gondii | hypothetical protein | 0.0656 | 0.0336 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.1422 | 0.9222 | 0.5 |
| Trypanosoma cruzi | carbonic anhydrase-like protein, putative | 0.1489 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 9.285 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) | 11.6891 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) | 15.8489 uM | PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) | 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) | 22.3872 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] | ChEMBL. | No reference |
| Potency (binding) | 22.3872 uM | PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (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 (functional) | 26.8545 uM | PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] | ChEMBL. | No reference |
| Potency (functional) | 28.1838 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) | = 50.1187 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] | ChEMBL. | No reference |
| Potency (functional) | 50.1187 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) | = 63.0957 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 63.0957 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| 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: CHEMBL3192220
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.