Detailed information for compound 1362615
Basic information
Technical information
- TDR Targets ID: 1362615
- Name: 2-[(2-ethylphenyl)amino]-N-[(2-methoxyphenyl) methyl]-5-oxo-[1,3,4]thiadiazolo[2,3-b]quinaz oline-8-carboxamide
- MW: 485.558 | Formula: C26H23N5O3S
-
H donors: 2
H acceptors: 2
LogP: 4.57
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccccc1CNC(=O)c1ccc2c(c1)nc1n(c2=O)nc(s1)Nc1ccccc1CC
- InChi: 1S/C26H23N5O3S/c1-3-16-8-4-6-10-20(16)28-25-30-31-24(33)19-13-12-17(14-21(19)29-26(31)35-25)23(32)27-15-18-9-5-7-11-22(18)34-2/h4-14H,3,15H2,1-2H3,(H,27,32)(H,28,30)
- InChiKey: GMTWAHJEVGKUPD-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-[(2-ethylphenyl)amino]-5-keto-N-(2-methoxybenzyl)-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide
- E796-0111
- NCGC00125440-01
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
| Trypanosoma cruzi | cysteine peptidase, putative | Starlite/ChEMBL | No references |
| Homo sapiens | peptidylprolyl cis/trans isomerase, NIMA-interacting 1 | 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 |
|---|---|---|---|---|---|
| Leishmania major | peptidyl-prolyl cis-trans isomerase, putative | peptidylprolyl cis/trans isomerase, NIMA-interacting 1 | 163 aa | 133 aa | 27.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1228 | 0.2494 |
| Trichomonas vaginalis | rotamase, putative | 0.0039 | 0.4187 | 0.9646 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1228 | 0.2494 |
| Plasmodium vivax | vivapain-2 | 0.002 | 0.1228 | 0.5 |
| Onchocerca volvulus | 0.002 | 0.1228 | 1 | |
| Entamoeba histolytica | cysteine protease, putative | 0.002 | 0.1228 | 0.2235 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1228 | 0.2494 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 1 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Onchocerca volvulus | Cathepsin L homolog | 0.002 | 0.1228 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1228 | 0.2494 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.1228 | 0.2235 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.4814 | 1 |
| Echinococcus granulosus | cathepsin L cysteine proteinase | 0.002 | 0.1228 | 0.2235 |
| Leishmania major | peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative | 0.0039 | 0.4187 | 0.4187 |
| 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 |
| Onchocerca volvulus | 0.002 | 0.1228 | 1 | |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1228 | 0.2494 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.1228 | 0.2235 |
| Loa Loa (eye worm) | Papain cysteine protease/cathepsin propeptide inhibitor-containing protein | 0.002 | 0.1228 | 0.2494 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.1228 | 0.2235 |
| Echinococcus multilocularis | expressed protein | 0.004 | 0.4334 | 0.8661 |
| Onchocerca volvulus | 0.002 | 0.1228 | 1 | |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Trypanosoma brucei | peptidyl-prolyl cis-trans isomerase/rotamase, putative | 0.0039 | 0.4187 | 0.4187 |
| Echinococcus granulosus | expressed protein | 0.004 | 0.4334 | 0.896 |
| Trypanosoma cruzi | cysteine peptidase, clan CA, family C1, cathepsin L-like, putative | 0.007 | 0.8968 | 0.8968 |
| Toxoplasma gondii | peptidylprolyl isomerase | 0.0039 | 0.4187 | 1 |
| Leishmania major | cathepsin L-like protease | 0.0077 | 1 | 1 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.002 | 0.1228 | 0.2235 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.1228 | 0.2235 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 0.4814 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.4814 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Leishmania major | cathepsin L-like protease | 0.002 | 0.1228 | 0.1228 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.1228 | 0.2235 |
| Schistosoma mansoni | rotamase | 0.004 | 0.4334 | 0.896 |
| Plasmodium falciparum | cysteine proteinase falcipain 3 | 0.002 | 0.1228 | 0.5 |
| Loa Loa (eye worm) | papain family cysteine protease containing protein | 0.002 | 0.1228 | 0.2494 |
| Plasmodium falciparum | cysteine proteinase falcipain 2a | 0.002 | 0.1228 | 0.5 |
| Onchocerca volvulus | 0.002 | 0.1228 | 1 | |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.1228 | 0.2235 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1228 | 0.2494 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Onchocerca volvulus | Cathepsin L homolog | 0.002 | 0.1228 | 1 |
| 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 |
| Leishmania major | cathepsin L-like protease | 0.0077 | 1 | 1 |
| Loa Loa (eye worm) | fibroinase | 0.002 | 0.1228 | 0.2494 |
| Leishmania major | cathepsin L-like protease | 0.002 | 0.1228 | 0.1228 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1228 | 0.2494 |
| Leishmania major | cathepsin L-like protease | 0.002 | 0.1228 | 0.1228 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.002 | 0.1228 | 0.2494 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1228 | 0.2494 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.4814 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1228 | 0.2494 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.4814 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1228 | 0.2494 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 1 | 1 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.002 | 0.1228 | 0.2235 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.4814 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.4814 | 1 |
| Trypanosoma cruzi | cruzipain precursor, putative | 0.0077 | 1 | 1 |
| Plasmodium falciparum | cysteine proteinase falcipain 2b | 0.002 | 0.1228 | 0.5 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1228 | 0.2494 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1228 | 0.2494 |
| Trypanosoma cruzi | major cysteine proteinase, putative | 0.0061 | 0.7454 | 0.7454 |
| Entamoeba histolytica | peptidyl-prolyl cis-trans isomerase, putative | 0.0039 | 0.4187 | 0.8642 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1228 | 0.2494 |
| Trypanosoma cruzi | peptidyl-prolyl cis-trans isomerase | 0.0039 | 0.4187 | 0.4187 |
| Echinococcus granulosus | cathepsin l cysteine peptidase | 0.002 | 0.1228 | 0.2235 |
| Onchocerca volvulus | Cathepsin F homolog | 0.002 | 0.1228 | 1 |
| Brugia malayi | Papain family cysteine protease containing protein | 0.002 | 0.1228 | 0.2235 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1228 | 0.2494 |
| Brugia malayi | Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 | 0.004 | 0.4334 | 0.896 |
| Wolbachia endosymbiont of Brugia malayi | parvulin-like peptidyl-prolyl isomerase, PPID | 0.0012 | 0 | 0.5 |
| Loa Loa (eye worm) | ctsf protein | 0.002 | 0.1228 | 0.2494 |
| Leishmania major | cathepsin L-like protease | 0.002 | 0.1228 | 0.1228 |
| Echinococcus granulosus | cathepsin l1 | 0.002 | 0.1228 | 0.2235 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.002 | 0.1228 | 0.2235 |
| Trypanosoma cruzi | peptidyl-prolyl cis-trans isomerase | 0.0039 | 0.4187 | 0.4187 |
| Loa Loa (eye worm) | Pin1-type peptidyl-prolyl cis-trans isomerase | 0.004 | 0.4334 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1228 | 0.2494 |
| Brugia malayi | hypothetical protein | 0.0043 | 0.4814 | 1 |
| Toxoplasma gondii | cathepsin CPL | 0.002 | 0.1228 | 0.2933 |
| Onchocerca volvulus | 0.002 | 0.1228 | 1 | |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1228 | 0.2494 |
| Loa Loa (eye worm) | hypothetical protein | 0.002 | 0.1228 | 0.2494 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 1 | 1 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.002 | 0.1228 | 0.2235 |
| Plasmodium vivax | vivapain-2 | 0.002 | 0.1228 | 0.5 |
| Trichomonas vaginalis | rotamase, putative | 0.004 | 0.4334 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1228 | 0.2494 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.002 | 0.1228 | 0.2494 |
| 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 |
| Leishmania major | cysteine peptidase A (CPA) | 0.002 | 0.1228 | 0.1228 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.004 | 0.4334 | 1 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.002 | 0.1228 | 0.1228 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1228 | 0.2494 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1228 | 0.2494 |
| Leishmania major | cathepsin L-like protease | 0.002 | 0.1228 | 0.1228 |
| Onchocerca volvulus | 0.002 | 0.1228 | 1 | |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.1228 | 0.2494 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1228 | 0.2494 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1228 | 0.2494 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.1228 | 0.2494 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 0.4814 | 1 |
| Loa Loa (eye worm) | cysteine protease | 0.002 | 0.1228 | 0.2494 |
| Onchocerca volvulus | 0.002 | 0.1228 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 1.8356 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) | 5.6234 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) | = 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) | 15.8489 uM | PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (functional) | 50.1187 uM | PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
| Potency (functional) | 100 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] | 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: CHEMBL1474833
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.