Detailed information for compound 911369
Basic information
Technical information
- TDR Targets ID: 911369
- Name: N-(4-bromophenyl)-2-(propanoylamino)-5,6,7,8- tetrahydro-4H-cyclohepta[d]thiophene-3-carbox amide
- MW: 421.351 | Formula: C19H21BrN2O2S
-
H donors: 2
H acceptors: 2
LogP: 5.43
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: CCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(cc1)Br)CCCCC2
- InChi: 1S/C19H21BrN2O2S/c1-2-16(23)22-19-17(14-6-4-3-5-7-15(14)25-19)18(24)21-13-10-8-12(20)9-11-13/h8-11H,2-7H2,1H3,(H,21,24)(H,22,23)
- InChiKey: OGMLFITWRFVERK-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- N-(4-bromophenyl)-2-(1-oxopropylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[d]thiophene-3-carboxamide
- N-(4-bromophenyl)-2-propionamido-5,6,7,8-tetrahydro-4H-cyclohepta[d]thiophene-3-carboxamide
- Oprea1_559730
- ST015908
- Oprea1_419731
- EU-0005711
- BAS 00832089
- NCGC00098537-01
- AG-690/12887458
- ZINC00666143
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | polymerase (DNA directed) iota | Starlite/ChEMBL | No references |
| Homo sapiens | vitamin D (1,25- dihydroxyvitamin D3) receptor | 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
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | steroid hormone receptor | vitamin D (1,25- dihydroxyvitamin D3) receptor | 427 aa | 416 aa | 24.5 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0023 | 1 | 1 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0012 | 0 | 0.5 |
| Entamoeba histolytica | deoxycytidyl transferase, putative | 0.0023 | 1 | 0.5 |
| Trichomonas vaginalis | DNA polymerase eta, putative | 0.0023 | 1 | 0.5 |
| Echinococcus granulosus | dna polymerase eta | 0.0023 | 1 | 1 |
| Trichomonas vaginalis | DNA polymerase IV / kappa, putative | 0.0023 | 1 | 0.5 |
| Echinococcus multilocularis | dna polymerase kappa | 0.0023 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0023 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0023 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0023 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0023 | 1 | 1 |
| Echinococcus granulosus | dna polymerase kappa | 0.0023 | 1 | 1 |
| Schistosoma mansoni | terminal deoxycytidyl transferase | 0.0023 | 1 | 1 |
| Onchocerca volvulus | 0.0012 | 0 | 0.5 | |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0023 | 1 | 1 |
| Trypanosoma cruzi | DNA polymerase kappa, putative | 0.0023 | 1 | 0.5 |
| Mycobacterium tuberculosis | Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) | 0.0023 | 1 | 0.5 |
| Mycobacterium ulcerans | DNA polymerase IV | 0.0023 | 1 | 0.5 |
| Echinococcus multilocularis | terminal deoxycytidyl transferase rev1 | 0.0023 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase IV, putative | 0.0023 | 1 | 1 |
| Schistosoma mansoni | rab geranylgeranyl transferase alpha subunit | 0.0023 | 1 | 1 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0012 | 0 | 0.5 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0012 | 0 | 0.5 |
| Trypanosoma brucei | DNA polymerase IV, putative | 0.0023 | 1 | 1 |
| Trypanosoma brucei | unspecified product | 0.0023 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase eta, putative | 0.0023 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0023 | 1 | 1 |
| Leishmania major | DNA polymerase kappa, putative | 0.0023 | 1 | 0.5 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0023 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0023 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0023 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase IV, putative | 0.0023 | 1 | 1 |
| Trypanosoma cruzi | DNA polymerase kappa, putative | 0.0023 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0023 | 1 | 1 |
| Echinococcus granulosus | terminal deoxycytidyl transferase rev1 | 0.0023 | 1 | 1 |
| Schistosoma mansoni | DNA polymerase eta | 0.0023 | 1 | 1 |
| Giardia lamblia | DINP protein human, muc B family | 0.0023 | 1 | 0.5 |
| Trypanosoma cruzi | DNA polymerase kappa, putative | 0.0023 | 1 | 0.5 |
| Loa Loa (eye worm) | ImpB/MucB/SamB family protein | 0.0023 | 1 | 1 |
| Mycobacterium tuberculosis | Conserved hypothetical protein | 0.0023 | 1 | 0.5 |
| Trypanosoma cruzi | DNA polymerase eta, putative | 0.0023 | 1 | 0.5 |
| Trypanosoma cruzi | DNA polymerase kappa, putative | 0.0023 | 1 | 0.5 |
| Mycobacterium ulcerans | DNA polymerase IV | 0.0023 | 1 | 0.5 |
| Echinococcus multilocularis | dna polymerase eta | 0.0023 | 1 | 1 |
| Leishmania major | DNA polymerase kappa, putative,DNA polymerase IV, putative | 0.0023 | 1 | 0.5 |
| Brugia malayi | ImpB/MucB/SamB family protein | 0.0023 | 1 | 1 |
| Leishmania major | DNA polymerase eta, putative | 0.0023 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 14.1254 uM | PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] | ChEMBL. | No reference |
| Potency (functional) | 14.1254 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
| Potency (functional) | 22.3872 uM | PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 28.1838 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) | 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) | 56.2341 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 |
| Potency (functional) | 56.2341 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 |
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: CHEMBL1437695
- 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.