Detailed information for compound 1991276
Basic information
Technical information
- Name: Unnamed compound
- MW: 412.548 | Formula: C22H28N4O2S
-
H donors: 3
H acceptors: 2
LogP: 2.64
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: CSc1ccccc1C1CCCN1C(=O)C(NC(=O)NCc1ccc(cc1)N)C
- InChi: 1S/C22H28N4O2S/c1-15(25-22(28)24-14-16-9-11-17(23)12-10-16)21(27)26-13-5-7-19(26)18-6-3-4-8-20(18)29-2/h3-4,6,8-12,15,19H,5,7,13-14,23H2,1-2H3,(H2,24,25,28)
- InChiKey: TVKLFQICQPFXPX-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 | peptidylprolyl isomerase D | Starlite/ChEMBL | No references |
| Homo sapiens | peptidylprolyl isomerase G (cyclophilin G) | 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 |
|---|---|---|---|---|---|
| Brugia malayi | FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 | peptidylprolyl isomerase D | 370 aa | 345 aa | 27.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | peptidyl-prolyl cis-trans isomerase G ppig | 0.0126 | 1 | 0.5 |
| Schistosoma mansoni | peptidyl-prolyl cis-trans isomerase G ppig | 0.0126 | 1 | 0.5 |
| Trypanosoma cruzi | 40 kDa cyclophilin, putative | 0.0063 | 0 | 0.5 |
| Leishmania major | cyclophilin 40 | 0.0063 | 0 | 0.5 |
| Trichomonas vaginalis | peptidyl-prolyl cis-trans isomerase A, ppia, putative | 0.0126 | 1 | 1 |
| Trypanosoma cruzi | rotamase, putative | 0.0063 | 0 | 0.5 |
| Echinococcus multilocularis | peptidyl prolyl isomerase G | 0.0126 | 1 | 0.5 |
| Trypanosoma brucei | peptidyl-prolyl cis-trans isomerase (cyclophilin- 40), putative | 0.0063 | 0 | 0.5 |
| Entamoeba histolytica | peptidyl-prolyl cis-trans isomerase, putative | 0.0063 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 1100 nM | BindingDB_Patents: Enzymatic Assay. Cyclophilin PPlase activity was measured at 20 C. by using the standard chymotrypsin coupled assay (Kofron J L, Kuzmic P, Kishore V, Colon-Bonilla E, Rich D H. Determination of kinetic constants for peptidyl prolyl cis-trans isomerases by an improved spectrophotometric assay. Biochemistry. 1991 Jun. 25; 30(25):6127-34). The assay buffer (25 mM Hepes, 100 mM NaCl, pH 7.8) and CypA, B or D (1900 nM stock solution) were pre-cooled to 4 C., to which then was added 5 uL of 50 mg/ml chymotrypsin in 1 mM HCl. The reaction was initiated by adding 20 uL of 3.2 mM peptide substrate (Suc-Ala-Ala-cis-Pro-Phe-pNA) in LiCl/TFE solution with rapid inversion. After a delay from the onset of mixing, the absorbance of p-nitroaniline was followed at 390 nM until the reaction was complete (1 min). The final concentration of LiCl in the assay was 20 mM; TFE was present at a concentration of 4% (v/v). Absorbance readings were collected every 1 s by spectrophotometer. | 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: CHEMBL3647435
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.