Detailed information for compound 72297
Basic information
Technical information
- Name: Unnamed compound
- MW: 384.434 | Formula: C15H28N8O4
-
H donors: 6
H acceptors: 4
LogP: -3.3
Rotable bonds: 15
Rule of 5 violations (Lipinski): 2 - SMILES: O=CC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CCCN=C(N)N)CCCN=C(N)N
- InChi: 1S/C15H28N8O4/c1-9(25)22-11(5-3-7-21-15(18)19)13(27)23-10(12(26)8-24)4-2-6-20-14(16)17/h8,10-11H,2-7H2,1H3,(H,22,25)(H,23,27)(H4,16,17,20)(H4,18,19,21)/t10-,11-/m0/s1
- InChiKey: RWYYEVPBPUGHII-QWRGUYRKSA-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 |
|---|---|---|---|
| Bos taurus | Cathepsin B | 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 |
|---|---|---|---|---|---|
| Plasmodium yoelii | cathepsin c precursor | Cathepsin B | 335 aa | 313 aa | 25.2 % |
| Trypanosoma cruzi | cysteine proteinase, putative | Cathepsin B | 335 aa | 276 aa | 26.1 % |
| Dictyostelium discoideum | cysteine proteinase 5 precursor | Cathepsin B | 335 aa | 271 aa | 24.4 % |
| Onchocerca volvulus | Cathepsin B | 335 aa | 275 aa | 24.7 % | |
| Giardia lamblia | Cathepsin L precursor | Cathepsin B | 335 aa | 280 aa | 25.0 % |
| Trypanosoma cruzi | cysteine proteinase, putative | Cathepsin B | 335 aa | 276 aa | 25.7 % |
| Schistosoma japonicum | Cathepsin C precursor, putative | Cathepsin B | 335 aa | 289 aa | 28.4 % |
| Toxoplasma gondii | cathepsin CPC1 | Cathepsin B | 335 aa | 296 aa | 28.7 % |
| Schistosoma mansoni | dipeptidyl-peptidase I (C01 family) | Cathepsin B | 335 aa | 275 aa | 32.7 % |
| Schistosoma japonicum | ko:K01275 cathepsin C [EC3.4.14.1], putative | Cathepsin B | 335 aa | 351 aa | 28.5 % |
| Onchocerca volvulus | Cathepsin B | 335 aa | 326 aa | 34.7 % | |
| Onchocerca volvulus | Cathepsin L homolog | Cathepsin B | 335 aa | 316 aa | 25.6 % |
| Dictyostelium discoideum | cysteine proteinase 3 | Cathepsin B | 335 aa | 275 aa | 28.7 % |
| Neospora caninum | hypothetical protein | Cathepsin B | 335 aa | 303 aa | 28.4 % |
| Trypanosoma congolense | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | Cathepsin B | 335 aa | 272 aa | 25.0 % |
| Onchocerca volvulus | Cathepsin B-like cysteine proteinase 6 homolog | Cathepsin B | 335 aa | 315 aa | 49.2 % |
| Plasmodium knowlesi | knowpain-2 | Cathepsin B | 335 aa | 308 aa | 23.1 % |
| Trypanosoma congolense | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | Cathepsin B | 335 aa | 297 aa | 23.6 % |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | Cathepsin B | 335 aa | 288 aa | 26.4 % |
| Toxoplasma gondii | preprocathepsin c precursor, putative | Cathepsin B | 335 aa | 272 aa | 24.3 % |
| Trypanosoma congolense | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | Cathepsin B | 335 aa | 297 aa | 23.6 % |
| Plasmodium vivax | dipeptidyl aminopeptidase 2, putative | Cathepsin B | 335 aa | 286 aa | 26.6 % |
| Cryptosporidium hominis | preprocathepsin c precursor | Cathepsin B | 335 aa | 280 aa | 25.7 % |
| Brugia malayi | Cathepsin L-like precursor | Cathepsin B | 335 aa | 312 aa | 25.0 % |
| Plasmodium berghei | dipeptidyl aminopeptidase 2 | Cathepsin B | 335 aa | 311 aa | 22.5 % |
| Dictyostelium discoideum | cathepsin L-like proteinase | Cathepsin B | 335 aa | 322 aa | 26.4 % |
| Babesia bovis | cathepsin C precursor, putative | Cathepsin B | 335 aa | 305 aa | 25.9 % |
| Trypanosoma congolense | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | Cathepsin B | 335 aa | 272 aa | 24.6 % |
| Trypanosoma congolense | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | Cathepsin B | 335 aa | 289 aa | 22.8 % |
| Plasmodium knowlesi | knowpain-3 | Cathepsin B | 335 aa | 301 aa | 22.6 % |
| Plasmodium falciparum | dipeptidyl aminopeptidase 2 | Cathepsin B | 335 aa | 312 aa | 23.7 % |
| Trypanosoma congolense | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | Cathepsin B | 335 aa | 270 aa | 25.2 % |
| Plasmodium knowlesi | dipeptidyl aminopeptidase 2, putative | Cathepsin B | 335 aa | 297 aa | 24.6 % |
| Trypanosoma congolense | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | Cathepsin B | 335 aa | 271 aa | 25.1 % |
| Trypanosoma congolense | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | Cathepsin B | 335 aa | 271 aa | 25.1 % |
| Plasmodium knowlesi | knowpain-4 | Cathepsin B | 335 aa | 304 aa | 25.3 % |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | Cathepsin B | 335 aa | 287 aa | 25.1 % |
| Trypanosoma congolense | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | Cathepsin B | 335 aa | 271 aa | 24.4 % |
| Plasmodium berghei | dipeptidyl aminopeptidase 1, putative | Cathepsin B | 335 aa | 313 aa | 25.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | cathepsin b | 0.0166 | 0.2521 | 0.2411 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0166 | 0.2521 | 0.2411 |
| Echinococcus granulosus | cathepsin b | 0.0166 | 0.2521 | 0.2411 |
| Echinococcus multilocularis | cathepsin b | 0.0166 | 0.2521 | 0.2521 |
| Echinococcus multilocularis | insulin receptor | 0.011 | 0.0145 | 0.0145 |
| Schistosoma mansoni | tyrosine kinase | 0.0182 | 0.3217 | 0.3117 |
| Loa Loa (eye worm) | TK/EGFR protein kinase | 0.0343 | 1 | 1 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0166 | 0.2521 | 0.2411 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0166 | 0.2521 | 0.2411 |
| Echinococcus multilocularis | epidermal growth factor receptor | 0.0184 | 0.3299 | 0.3299 |
| Echinococcus multilocularis | insulin growth factor 1 receptor beta | 0.011 | 0.0145 | 0.0145 |
| Schistosoma mansoni | tyrosine kinase | 0.0182 | 0.3217 | 0.3117 |
| Echinococcus granulosus | epidermal growth factor receptor | 0.0343 | 1 | 1 |
| Trypanosoma cruzi | cysteine peptidase C (CPC), putative | 0.0166 | 0.2521 | 0.5 |
| Brugia malayi | cathepsin B-like cysteine proteinase | 0.0166 | 0.2521 | 0.2411 |
| Echinococcus granulosus | epidermal growth factor receptor | 0.0184 | 0.3299 | 0.32 |
| Schistosoma mansoni | tyrosine kinase | 0.0184 | 0.3299 | 0.32 |
| Schistosoma mansoni | tyrosine kinase | 0.0184 | 0.3299 | 0.32 |
| Loa Loa (eye worm) | hypothetical protein | 0.0166 | 0.2521 | 0.2411 |
| Echinococcus multilocularis | epidermal growth factor receptor | 0.0343 | 1 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.0343 | 1 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.0182 | 0.3217 | 0.3117 |
| Echinococcus granulosus | melanoma receptor tyrosine protein kinase | 0.0184 | 0.3299 | 0.32 |
| Schistosoma mansoni | SmCB2 peptidase (C01 family) | 0.0166 | 0.2521 | 0.2411 |
| Echinococcus multilocularis | cathepsin b | 0.0166 | 0.2521 | 0.2521 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | nM | Ability to block cathepsin L-catalyzed hydrolysis of the fluorogenic substrate Z-Phe-Arg-NHMec, at 100 uM conc.; no inhibition | ChEMBL. | 10937745 |
| Ki (binding) | 0 nM | Ability to block cathepsin L-catalyzed hydrolysis of the fluorogenic substrate Z-Phe-Arg-NHMec, at 100 uM conc.; no inhibition | ChEMBL. | 10937745 |
| Ki (binding) | = 640 nM | Ability to block cathepsin B-catalyzed hydrolysis of the fluorogenic substrate Z-Arg-Arg-NHMec | ChEMBL. | 10937745 |
| Ki (binding) | = 640 nM | Ability to block cathepsin B-catalyzed hydrolysis of the fluorogenic substrate Z-Arg-Arg-NHMec | ChEMBL. | 10937745 |
| Ki (binding) | 0 uM | Inhibitory constant for the inactivation of the chymotrypsin like activity of proteasome from human red blood corpuscles was determined; NI means no inhibition | ChEMBL. | 9871688 |
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: CHEMBL48945
Bibliographic References
2 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.