Detailed information for compound 873530
Basic information
Technical information
- TDR Targets ID: 873530
- Name: 3-(2,5-dimethoxyphenyl)-1-[1-(6-ethyl-2-pyrro l-1-yl-5,7-dihydro-4H-thieno[5,4-c]pyridin-3- yl)propyl]urea
- MW: 468.612 | Formula: C25H32N4O3S
-
H donors: 2
H acceptors: 1
LogP: 3.98
Rotable bonds: 10
Rule of 5 violations (Lipinski): 1 - SMILES: CCC(c1c(sc2c1CCN(C2)CC)n1cccc1)NC(=O)Nc1cc(OC)ccc1OC
- InChi: 1S/C25H32N4O3S/c1-5-19(26-25(30)27-20-15-17(31-3)9-10-21(20)32-4)23-18-11-14-28(6-2)16-22(18)33-24(23)29-12-7-8-13-29/h7-10,12-13,15,19H,5-6,11,14,16H2,1-4H3,(H2,26,27,30)
- InChiKey: CAPMBDOURMKUGE-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 3-(2,5-dimethoxyphenyl)-1-[1-[6-ethyl-2-(1-pyrrolyl)-5,7-dihydro-4H-thieno[5,4-c]pyridin-3-yl]propyl]urea
- E635-0548
- NCGC00124049-01
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | galactosylceramidase | No references | |
| Homo sapiens | microtubule-associated protein tau | Starlite/ChEMBL | No references |
| Homo sapiens | peptidylprolyl cis/trans isomerase, NIMA-interacting 1 | Starlite/ChEMBL | No references |
| Homo sapiens | ubiquitin specific peptidase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | euchromatic histone-lysine N-methyltransferase 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 |
|---|---|---|---|---|---|
| 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 |
|---|---|---|---|---|
| Echinococcus multilocularis | expressed protein | 0.004 | 0.007 | 0.0054 |
| Echinococcus granulosus | histone lysine methyltransferase setb | 0.0036 | 0.0017 | 0.0017 |
| Brugia malayi | Pre-SET motif family protein | 0.0251 | 0.2712 | 1 |
| Echinococcus granulosus | expressed protein | 0.004 | 0.007 | 0.007 |
| Schistosoma mansoni | NAALADASE L peptidase (M28 family) | 0.0266 | 0.2902 | 0.289 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.004 | 0.007 | 0.0039 |
| Schistosoma mansoni | rotamase | 0.004 | 0.007 | 0.0054 |
| Loa Loa (eye worm) | hypothetical protein | 0.0276 | 0.3026 | 0.6316 |
| Trypanosoma brucei | peptidyl-prolyl cis-trans isomerase/rotamase, putative | 0.0039 | 0.0058 | 0.5 |
| Echinococcus multilocularis | microtubule associated protein 2 | 0.0833 | 1 | 1 |
| Trichomonas vaginalis | set domain proteins, putative | 0.0286 | 0.3147 | 1 |
| Echinococcus multilocularis | n acetylated alpha linked acidic dipeptidase 2 | 0.0407 | 0.4657 | 0.4648 |
| Schistosoma mansoni | microtubule-associated protein tau | 0.0833 | 1 | 1 |
| Loa Loa (eye worm) | Pin1-type peptidyl-prolyl cis-trans isomerase | 0.004 | 0.007 | 0.0113 |
| Loa Loa (eye worm) | hypothetical protein | 0.0417 | 0.4781 | 1 |
| Trypanosoma cruzi | peptidyl-prolyl cis-trans isomerase | 0.0039 | 0.0058 | 0.5 |
| Toxoplasma gondii | peptidylprolyl isomerase | 0.0039 | 0.0058 | 1 |
| Leishmania major | peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative | 0.0039 | 0.0058 | 0.5 |
| Plasmodium vivax | SET domain protein, putative | 0.0036 | 0.0017 | 0.5 |
| Brugia malayi | Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 | 0.004 | 0.007 | 0.0199 |
| Loa Loa (eye worm) | hypothetical protein | 0.038 | 0.4318 | 0.9027 |
| Mycobacterium ulcerans | lipoprotein aminopeptidase LpqL | 0.0037 | 0.0029 | 0.5 |
| Onchocerca volvulus | 0.0286 | 0.3147 | 1 | |
| Trichomonas vaginalis | rotamase, putative | 0.004 | 0.007 | 0.0039 |
| Trypanosoma cruzi | peptidyl-prolyl cis-trans isomerase | 0.0039 | 0.0058 | 0.5 |
| Loa Loa (eye worm) | pre-SET domain-containing protein family protein | 0.0251 | 0.2712 | 0.5658 |
| Mycobacterium tuberculosis | Probable lipoprotein aminopeptidase LpqL | 0.0037 | 0.0029 | 0.5 |
| Entamoeba histolytica | peptidyl-prolyl cis-trans isomerase, putative | 0.0039 | 0.0058 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.3981 uM | PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 10 uM | PubChem BioAssay. A Novel Cell-Based Assay to Identify Small Molecules for B -Galactocerebrosidase. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.5893 uM | PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 14.1254 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 |
| Potency (functional) | = 19.9526 um | PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (binding) | = 22.3872 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | 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 BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | 50.1187 uM | PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] | ChEMBL. | No reference |
| Potency (functional) | 56.2341 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) | = 79.4328 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
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: CHEMBL1316341
- Search by Saint Jude
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.