Detailed information for compound 866799
Basic information
Technical information
- TDR Targets ID: 866799
- Name: 2-cyclopentyl-N-(3-methylsulfanylphenyl)-1-ox o-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-c arboxamide
- MW: 462.627 | Formula: C26H26N2O2S2
-
H donors: 1
H acceptors: 2
LogP: 4.99
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: CSc1cccc(c1)NC(=O)C1c2ccccc2C(=O)N(C1c1cccs1)C1CCCC1
- InChi: 1S/C26H26N2O2S2/c1-31-19-11-6-8-17(16-19)27-25(29)23-20-12-4-5-13-21(20)26(30)28(18-9-2-3-10-18)24(23)22-14-7-15-32-22/h4-8,11-16,18,23-24H,2-3,9-10H2,1H3,(H,27,29)
- InChiKey: XIUMBYJPCYETRA-UHFFFAOYSA-N
Network
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Synonyms
- 2-cyclopentyl-N-(3-methylsulfanylphenyl)-1-oxo-3-(2-thienyl)-3,4-dihydroisoquinoline-4-carboxamide
- 2-cyclopentyl-N-[3-(methylthio)phenyl]-1-oxo-3-(2-thienyl)-3,4-dihydroisoquinoline-4-carboxamide
- 2-cyclopentyl-1-keto-N-[3-(methylthio)phenyl]-3-(2-thienyl)-3,4-dihydroisoquinoline-4-carboxamide
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
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 |
|---|---|---|---|---|
| Schistosoma mansoni | jun-related protein | 0.0278665 | 0.621994 | 1 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription factor | 0.0340943 | 0.779519 | 0.779519 |
| Echinococcus granulosus | nuclear factor of activated T cells 5 | 0.042811 | 1 | 1 |
| Schistosoma mansoni | retinoblastoma-binding protein 4 (rbbp4) | 0.003281 | 0.000126204 | 0.000202902 |
| Schistosoma mansoni | hypothetical protein | 0.0278665 | 0.621994 | 1 |
| Echinococcus multilocularis | Ankyrin | 0.003281 | 0.00012621 | 0.00012621 |
| Brugia malayi | bZIP transcription factor family protein | 0.0340943 | 0.779519 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0333344 | 0.7603 | 1 |
| Onchocerca volvulus | 0.0271067 | 0.602774 | 0.5 | |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription factor | 0.0340943 | 0.779519 | 0.779519 |
| Echinococcus multilocularis | nuclear factor of activated T cells 5 | 0.042811 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0271067 | 0.602774 | 0.773264 |
| Echinococcus granulosus | Ankyrin | 0.003281 | 0.00012621 | 0.00012621 |
| Echinococcus multilocularis | jun protein | 0.0340943 | 0.779519 | 0.779519 |
| Echinococcus granulosus | jun protein | 0.0340943 | 0.779519 | 0.779519 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (functional) | 0.5779 uM | ST_JUDE: Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye | ChEMBL. | 20485428 |
| EC50 (functional) | = 0.58 uM | Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye | Saint Jude. | 20485428 |
| EC50 (functional) | 0.9485 uM | ST_JUDE: Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye | ChEMBL. | 20485428 |
| EC50 (functional) | = 0.95 uM | Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye | Saint Jude. | 20485428 |
| Percent growth inhibition (functional) | = 101.9 % | Plasmodium falciparum 3D7 % growth inhibition at 7uM as measured by YOYO-3 red dye | Saint Jude. | 20485428 |
| Percent growth inhibition (functional) | = 106 % | Plasmodium falciparum 3D7 % growth inhibition at 7uM as measured by SYBR green dye | Saint Jude. | 20485428 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | 20485428 |
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: CHEMBL591651
- 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.