Detailed information for compound 1288906
Basic information
Technical information
- TDR Targets ID: 1288906
- Name: 2-(2,3-diethoxyphenyl)-1-(1-phenyl-1,3,4,9-te trahydropyrido[3,4-b]indol-2-yl)ethanone
- MW: 454.56 | Formula: C29H30N2O3
-
H donors: 1
H acceptors: 1
LogP: 5.38
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: CCOc1cccc(c1OCC)CC(=O)N1CCc2c(C1c1ccccc1)[nH]c1c2cccc1
- InChi: 1S/C29H30N2O3/c1-3-33-25-16-10-13-21(29(25)34-4-2)19-26(32)31-18-17-23-22-14-8-9-15-24(22)30-27(23)28(31)20-11-6-5-7-12-20/h5-16,28,30H,3-4,17-19H2,1-2H3
- InChiKey: XBAJSFQPIAVULK-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-(2,3-diethoxyphenyl)-1-(1-phenyl-1,3,4,9-tetrahydro-$b-carbolin-2-yl)ethanone
- G811-0086
- NCGC00134527-01
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Trypanosoma cruzi | cysteine peptidase, putative | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
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 |
|---|---|---|---|---|
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.054 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3667 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.054 | 1 |
| Onchocerca volvulus | 0.002 | 0.054 | 1 | |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0052 | 0.2281 | 0.2281 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.054 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.054 | 1 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0052 | 0.2281 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.054 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.0014 | 0.0172 | 0.0753 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 0.3667 | 1 |
| Plasmodium vivax | vivapain-2 | 0.002 | 0.054 | 1 |
| Echinococcus multilocularis | cathepsin l cysteine peptidase | 0.002 | 0.054 | 0.054 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.0014 | 0.0172 | 0.3182 |
| Echinococcus granulosus | cathepsin l cysteine peptidase | 0.002 | 0.054 | 0.054 |
| Loa Loa (eye worm) | fibroinase | 0.002 | 0.054 | 0.1744 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0052 | 0.2281 | 0.2281 |
| Brugia malayi | Cathepsin L-like cysteine proteinase | 0.0014 | 0.0172 | 0.0753 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0052 | 0.2281 | 1 |
| Plasmodium falciparum | cysteine proteinase falcipain 2a | 0.002 | 0.054 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.054 | 0.2366 |
| Onchocerca volvulus | 0.002 | 0.054 | 1 | |
| Onchocerca volvulus | 0.002 | 0.054 | 1 | |
| Trypanosoma cruzi | cysteine peptidase, clan CA, family C1, cathepsin L-like, putative | 0.007 | 0.3299 | 0.8997 |
| Brugia malayi | cathepsin L-like precursor | 0.0014 | 0.0172 | 0.0753 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3667 | 1 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0052 | 0.2281 | 0.2281 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0052 | 0.2281 | 0.2281 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.054 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3667 | 1 |
| Echinococcus granulosus | cathepsin l1 | 0.0014 | 0.0172 | 0.0172 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.002 | 0.054 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.054 | 1 |
| Echinococcus multilocularis | cathepsin L cysteine protease | 0.002 | 0.054 | 0.054 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.054 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3667 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3667 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.054 | 1 |
| Loa Loa (eye worm) | papain family cysteine protease containing protein | 0.002 | 0.054 | 0.1744 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.054 | 1 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.002 | 0.054 | 1 |
| Trypanosoma cruzi | major cysteine proteinase, putative | 0.0061 | 0.2759 | 0.7525 |
| Echinococcus multilocularis | cathepsin l cysteine peptidase | 0.002 | 0.054 | 0.054 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.054 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.054 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3667 | 1 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 0.3667 | 1 |
| Echinococcus granulosus | cathepsin L cysteine proteinase | 0.002 | 0.054 | 0.054 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.054 | 1 |
| Onchocerca volvulus | 0.002 | 0.054 | 1 | |
| Leishmania major | cathepsin L-like protease | 0.0077 | 0.3667 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.054 | 1 |
| Echinococcus multilocularis | cysteine protease | 0.002 | 0.054 | 0.054 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.054 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.054 | 0.2366 |
| Onchocerca volvulus | Cathepsin L homolog | 0.002 | 0.054 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3667 | 1 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.002 | 0.054 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.054 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.054 | 1 |
| Plasmodium falciparum | cysteine proteinase falcipain 3 | 0.002 | 0.054 | 1 |
| Plasmodium falciparum | cysteine proteinase falcipain 2b | 0.002 | 0.054 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0014 | 0.0172 | 0.3182 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0052 | 0.2281 | 0.2281 |
| Onchocerca volvulus | Cathepsin F homolog | 0.002 | 0.054 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.054 | 1 |
| Echinococcus granulosus | cathepsin l1 | 0.002 | 0.054 | 0.054 |
| Leishmania major | cathepsin L-like protease | 0.0077 | 0.3667 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0014 | 0.0172 | 0.3182 |
| Onchocerca volvulus | 0.002 | 0.054 | 1 | |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.054 | 1 |
| Loa Loa (eye worm) | ctsf protein | 0.002 | 0.054 | 0.1744 |
| Brugia malayi | Cathepsin L-like precursor | 0.0014 | 0.0172 | 0.0753 |
| Onchocerca volvulus | Cathepsin L homolog | 0.002 | 0.054 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.002 | 0.054 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0052 | 0.2281 | 0.2281 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3667 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.002 | 0.054 | 0.1744 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.002 | 0.054 | 0.054 |
| Echinococcus multilocularis | cathepsin L cysteine protease | 0.002 | 0.054 | 0.054 |
| Onchocerca volvulus | 0.002 | 0.054 | 1 | |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.002 | 0.054 | 1 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.0014 | 0.0172 | 0.0172 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3667 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.054 | 1 |
| Entamoeba histolytica | cysteine protease, putative | 0.002 | 0.054 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.054 | 1 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.002 | 0.054 | 0.054 |
| Plasmodium vivax | vivapain-2 | 0.002 | 0.054 | 1 |
| Trypanosoma cruzi | cruzipain precursor, putative | 0.0077 | 0.3667 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.002 | 0.054 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3667 | 1 |
| Onchocerca volvulus | 0.002 | 0.054 | 1 | |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0077 | 0.3667 | 1 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0077 | 0.3667 | 1 |
| Leishmania major | cathepsin L-like protease | 0.0077 | 0.3667 | 1 |
| Echinococcus multilocularis | cysteine protease | 0.002 | 0.054 | 0.054 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.054 | 0.2366 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.054 | 0.2366 |
| Brugia malayi | Papain family cysteine protease containing protein | 0.002 | 0.054 | 0.2366 |
| Loa Loa (eye worm) | Papain cysteine protease/cathepsin propeptide inhibitor-containing protein | 0.002 | 0.054 | 0.1744 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.054 | 0.2366 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.002 | 0.054 | 0.1472 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0052 | 0.2281 | 0.2281 |
| Loa Loa (eye worm) | cysteine protease | 0.002 | 0.054 | 0.1744 |
| Brugia malayi | Cathepsin L-like precursor | 0.002 | 0.054 | 0.2366 |
| Toxoplasma gondii | cathepsin CPL | 0.002 | 0.054 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 8.9125 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 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) | 22.3872 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 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) | 35.4813 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) | 39.8107 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] | ChEMBL. | No reference |
| Potency (functional) | 50.1187 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory) | 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: CHEMBL1396763
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.