Detailed information for compound 2096913
Basic information
Technical information
- Name: Unnamed compound
- MW: 300.336 | Formula: C14H12N4O2S
-
H donors: 2
H acceptors: 4
LogP: 1.6
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: C=CS(=O)(=O)Nc1ccc2c(c1)c(n[nH]2)c1ccncc1
- InChi: 1S/C14H12N4O2S/c1-2-21(19,20)18-11-3-4-13-12(9-11)14(17-16-13)10-5-7-15-8-6-10/h2-9,18H,1H2,(H,16,17)
- InChiKey: MIISUCGGVANLKC-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | mitogen-activated protein kinase kinase 1 | Starlite/ChEMBL | References |
| Homo sapiens | mitogen-activated protein kinase 3 | Starlite/ChEMBL | References |
| Homo sapiens | mitogen-activated protein kinase 1 | Starlite/ChEMBL | 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 |
|---|---|---|---|---|---|
| Trypanosoma brucei | mitogen-activated protein kinase 5 | mitogen-activated protein kinase 3 | 357 aa | 316 aa | 34.5 % |
| Trypanosoma brucei | mitogen-activated protein kinase 5 | mitogen-activated protein kinase 1 | 360 aa | 361 aa | 33.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (binding) | Covalent binding to ERK2 (unknown origin) after 2 hrs by mass spectrometry | ChEMBL. | 25977981 | |
| IC50 (binding) | = 0.0075 uM | Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by RapidFire Mass Spectrometry in presence of ATP at Km concentration | ChEMBL. | 25977981 |
| IC50 (binding) | = 0.017 uM | Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by RapidFire Mass Spectrometry in presence of ATP at higher concentration | ChEMBL. | 25977981 |
| IC50 (binding) | = 0.12 uM | Inhibition of ERK2 in human A375 cells harboring B-RAF V600E mutant assessed as decrease in phospho-ERK2 level after 2 hrs by Cellomics ArrayScanTM VTI imaging analysis | ChEMBL. | 25977981 |
| IC50 (binding) | = 0.47 uM | Inhibition of ERK1/2 in human A375 cells harboring B-RAF V600E mutant assessed as decrease in phospho-RSK level after 2 hrs by Cellomics ArrayScanTM VTI imaging analysis | ChEMBL. | 25977981 |
| IC50 (functional) | = 1.3 uM | Antiproliferative activity against human A375 cells harboring B-RAF V600E mutant after 72 hrs by Cellomics ArrayScanTM VTI imaging analysis | ChEMBL. | 25977981 |
| IC50 (binding) | > 10 uM | Inhibition of MEK1 (unknown origin) autophosphorylation incubated with enzyme for 20 mins prior to ATP addition by ADP Glo kinase assay in presence of ATP at Km concentration | ChEMBL. | 25977981 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 25977981 |
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: CHEMBL3590110
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.