Detailed information for compound 1885991
Basic information
Technical information
- Name: Unnamed compound
- MW: 424.632 | Formula: C16H11Cl3F3N3O
-
H donors: 1
H acceptors: 1
LogP: 5.46
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: CO/N=C/C(=C\Nc1ccc(cc1Cl)Cl)/c1ncc(cc1Cl)C(F)(F)F
- InChi: 1S/C16H11Cl3F3N3O/c1-26-25-7-9(6-23-14-3-2-11(17)5-12(14)18)15-13(19)4-10(8-24-15)16(20,21)22/h2-8,23H,1H3/b9-6+,25-7+
- InChiKey: OWWJDZHHDYCGDV-HZMXDJAJSA-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 |
|---|---|---|---|
| Trypanosoma cruzi | cysteine peptidase, putative | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
| Homo sapiens | GNAS complex locus | 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 |
|---|---|---|---|---|---|
| Schistosoma mansoni | GTP-binding protein alpha subunit gna | GNAS complex locus | 394 aa | 450 aa | 28.7 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.4958 | 1 |
| Onchocerca volvulus | Cathepsin L homolog | 0.002 | 0.1472 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.4958 | 1 |
| Plasmodium vivax | vivapain-2 | 0.002 | 0.1472 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.0014 | 0.0468 | 0.0696 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Loa Loa (eye worm) | Papain cysteine protease/cathepsin propeptide inhibitor-containing protein | 0.002 | 0.1472 | 0.1603 |
| Echinococcus multilocularis | cathepsin L cysteine protease | 0.002 | 0.1472 | 0.2187 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.002 | 0.1472 | 0.2968 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.1472 | 0.2187 |
| Loa Loa (eye worm) | cysteine protease | 0.002 | 0.1472 | 0.1603 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0055 | 0.6728 | 1 |
| Plasmodium falciparum | cysteine proteinase falcipain 2a | 0.002 | 0.1472 | 1 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.0014 | 0.0468 | 0.0696 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.1472 | 0.2187 |
| Loa Loa (eye worm) | ctsf protein | 0.002 | 0.1472 | 0.1603 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.6728 | 1 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.002 | 0.1472 | 0.2968 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.1472 | 0.2187 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Echinococcus multilocularis | cathepsin l cysteine peptidase | 0.002 | 0.1472 | 0.2187 |
| Onchocerca volvulus | 0.002 | 0.1472 | 1 | |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Echinococcus multilocularis | cathepsin L cysteine protease | 0.002 | 0.1472 | 0.2187 |
| Loa Loa (eye worm) | fibroinase | 0.002 | 0.1472 | 0.1603 |
| Onchocerca volvulus | 0.002 | 0.1472 | 1 | |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.4958 | 0.7369 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Brugia malayi | Cathepsin L-like cysteine proteinase | 0.0014 | 0.0468 | 0.0696 |
| Echinococcus multilocularis | cysteine protease | 0.002 | 0.1472 | 0.2187 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 0.4958 | 0.7369 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 0.4958 | 0.7369 |
| Onchocerca volvulus | 0.002 | 0.1472 | 1 | |
| Toxoplasma gondii | cathepsin CPL | 0.002 | 0.1472 | 0.5 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.6728 | 1 |
| Echinococcus granulosus | cathepsin l1 | 0.0014 | 0.0468 | 0.0696 |
| Brugia malayi | hypothetical protein | 0.0043 | 0.4958 | 0.7369 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.002 | 0.1472 | 0.2187 |
| Brugia malayi | Cathepsin L-like precursor | 0.0014 | 0.0468 | 0.0696 |
| Echinococcus multilocularis | cysteine protease | 0.002 | 0.1472 | 0.2187 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Trypanosoma cruzi | cysteine peptidase, clan CA, family C1, cathepsin L-like, putative | 0.007 | 0.8997 | 0.8997 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.002 | 0.1472 | 0.2187 |
| Onchocerca volvulus | 0.002 | 0.1472 | 1 | |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Plasmodium falciparum | cysteine proteinase falcipain 3 | 0.002 | 0.1472 | 1 |
| Echinococcus granulosus | cathepsin L cysteine proteinase | 0.002 | 0.1472 | 0.2187 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Echinococcus multilocularis | cathepsin l cysteine peptidase | 0.002 | 0.1472 | 0.2187 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.6728 | 1 |
| Entamoeba histolytica | cysteine protease, putative | 0.002 | 0.1472 | 0.2968 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.6728 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Plasmodium falciparum | cysteine proteinase falcipain 2b | 0.002 | 0.1472 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.6728 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.1472 | 0.2187 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.4958 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.6728 | 1 |
| Echinococcus granulosus | cathepsin l1 | 0.002 | 0.1472 | 0.2187 |
| Onchocerca volvulus | 0.002 | 0.1472 | 1 | |
| Leishmania major | cathepsin L-like protease | 0.0077 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 1 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.4958 | 1 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 0.6728 | 1 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.4958 | 0.7369 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.0014 | 0.0468 | 0.0944 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Brugia malayi | Papain family cysteine protease containing protein | 0.002 | 0.1472 | 0.2187 |
| Plasmodium vivax | vivapain-2 | 0.002 | 0.1472 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.002 | 0.1472 | 0.1603 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Trypanosoma cruzi | major cysteine proteinase, putative | 0.0061 | 0.7525 | 0.7525 |
| Onchocerca volvulus | 0.002 | 0.1472 | 1 | |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.6728 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0014 | 0.0468 | 0.3182 |
| Onchocerca volvulus | Cathepsin L homolog | 0.002 | 0.1472 | 1 |
| Loa Loa (eye worm) | papain family cysteine protease containing protein | 0.002 | 0.1472 | 0.1603 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.1472 | 0.2187 |
| Onchocerca volvulus | Cathepsin F homolog | 0.002 | 0.1472 | 1 |
| Brugia malayi | cathepsin L-like precursor | 0.0014 | 0.0468 | 0.0696 |
| Echinococcus granulosus | cathepsin l cysteine peptidase | 0.002 | 0.1472 | 0.2187 |
| Trypanosoma cruzi | cruzipain precursor, putative | 0.0077 | 1 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.002 | 0.1472 | 0.1472 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0014 | 0.0468 | 0.3182 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1472 | 1 |
| Onchocerca volvulus | 0.002 | 0.1472 | 1 | |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 1 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.1472 | 0.2187 |
| Leishmania major | cathepsin L-like protease | 0.0077 | 1 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1472 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (functional) | > 160 uM | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007] | ChEMBL. | No reference |
| Potency (functional) | 0.0651 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) | 2.8184 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) | = 12.5893 um | PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] | ChEMBL. | No reference |
| Potency (functional) | 13.1154 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 |
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: CHEMBL3213054
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.