Detailed information for compound 1195850
Basic information
Technical information
- TDR Targets ID: 1195850
- Name: T5280665
- MW: 530.423 | Formula: C25H21Cl2N3O4S
-
H donors: 2
H acceptors: 5
LogP: 6.51
Rotable bonds: 9
Rule of 5 violations (Lipinski): 2 - SMILES: CC(C(C(=O)OCc1nc(O)c2c(n1)scc2c1ccccc1Cl)NC(=O)c1ccccc1Cl)C
- InChi: 1S/C25H21Cl2N3O4S/c1-13(2)21(30-22(31)15-8-4-6-10-18(15)27)25(33)34-11-19-28-23(32)20-16(12-35-24(20)29-19)14-7-3-5-9-17(14)26/h3-10,12-13,21H,11H2,1-2H3,(H,30,31)(H,28,29,32)
- InChiKey: XGIODUFWIZKLHP-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- MLS000401594
- SMR000243517
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
| Homo sapiens | lamin A/C | 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 |
|---|---|---|---|---|
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.6159 | 0.6076 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 1 | 0.5 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.6159 | 0.6076 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 1 | 0.5 |
| Onchocerca volvulus | 0.0033 | 0.6159 | 0.5 | |
| Echinococcus multilocularis | musashi | 0.0033 | 0.6159 | 0.6076 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.6159 | 1 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.6159 | 1 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.5949 | 0.9658 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 1 | 0.5 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.6159 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 1 | 0.5 |
| Onchocerca volvulus | 0.0033 | 0.6159 | 0.5 | |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 1 | 1 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.6159 | 0.5815 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.6159 | 0.5815 |
| Echinococcus granulosus | lamin | 0.0033 | 0.6159 | 0.6076 |
| Loa Loa (eye worm) | hypothetical protein | 0.0016 | 0.021 | 0.0342 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.6159 | 0.6076 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 1 | 1 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.6159 | 0.6076 |
| Loa Loa (eye worm) | cytoplasmic intermediate filament protein | 0.0017 | 0.0821 | 0.1333 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 3.1623 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 4.4668 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 18.3564 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) | 20.5962 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 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 (binding) | = 31.6228 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) | 39.8107 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) | = 44.6684 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] | ChEMBL. | No reference |
| Potency (functional) | 84.9214 uM | PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 100 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] | 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: CHEMBL1335768
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.