Detailed information for compound 919610
Basic information
Technical information
- Name: Unnamed compound
- MW: 677.829 | Formula: C34H55N5O9
-
H donors: 8
H acceptors: 9
LogP: 2
Rotable bonds: 25
Rule of 5 violations (Lipinski): 3 - SMILES: CC(C[C@@H]([C@H](CC(=O)N[C@H](C(=O)N[C@H]([C@H](CC(=O)O)O)Cc1ccccc1)C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C)C
- InChi: 1S/C34H55N5O9/c1-18(2)14-24(38-33(47)31(20(5)6)39-34(48)30(19(3)4)36-22(8)40)26(41)16-28(43)35-21(7)32(46)37-25(27(42)17-29(44)45)15-23-12-10-9-11-13-23/h9-13,18-21,24-27,30-31,41-42H,14-17H2,1-8H3,(H,35,43)(H,36,40)(H,37,46)(H,38,47)(H,39,48)(H,44,45)/t21-,24-,25-,26-,27-,30-,31-/m0/s1
- InChiKey: MANPMNTVYKVAEV-DZBYZWQYSA-N
Network
Hover on a compound node to display the structore
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 berghei | dipeptidyl aminopeptidase 1, putative | Cathepsin B | 335 aa | 313 aa | 25.6 % |
| Trypanosoma congolense | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | Cathepsin B | 335 aa | 271 aa | 24.4 % |
| Plasmodium knowlesi | knowpain-3 | Cathepsin B | 335 aa | 301 aa | 22.6 % |
| Onchocerca volvulus | Cathepsin B | 335 aa | 275 aa | 24.7 % | |
| Dictyostelium discoideum | cysteine proteinase 5 precursor | Cathepsin B | 335 aa | 271 aa | 24.4 % |
| Trypanosoma congolense | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | Cathepsin B | 335 aa | 272 aa | 24.6 % |
| Plasmodium falciparum | dipeptidyl aminopeptidase 2 | Cathepsin B | 335 aa | 312 aa | 23.7 % |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | Cathepsin B | 335 aa | 288 aa | 26.4 % |
| Trypanosoma congolense | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | Cathepsin B | 335 aa | 271 aa | 25.1 % |
| Dictyostelium discoideum | cysteine proteinase 3 | Cathepsin B | 335 aa | 275 aa | 28.7 % |
| Dictyostelium discoideum | cathepsin L-like proteinase | Cathepsin B | 335 aa | 322 aa | 26.4 % |
| 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 | 272 aa | 25.0 % |
| Plasmodium yoelii | cathepsin c precursor | Cathepsin B | 335 aa | 313 aa | 25.2 % |
| Trypanosoma congolense | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | Cathepsin B | 335 aa | 270 aa | 25.2 % |
| 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 % |
| Schistosoma mansoni | dipeptidyl-peptidase I (C01 family) | Cathepsin B | 335 aa | 275 aa | 32.7 % |
| Onchocerca volvulus | Cathepsin B | 335 aa | 326 aa | 34.7 % | |
| Cryptosporidium hominis | preprocathepsin c precursor | Cathepsin B | 335 aa | 280 aa | 25.7 % |
| Trypanosoma cruzi | cysteine proteinase, putative | Cathepsin B | 335 aa | 276 aa | 25.7 % |
| Babesia bovis | cathepsin C precursor, putative | Cathepsin B | 335 aa | 305 aa | 25.9 % |
| Toxoplasma gondii | cathepsin CPC1 | Cathepsin B | 335 aa | 296 aa | 28.7 % |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | Cathepsin B | 335 aa | 287 aa | 25.1 % |
| Plasmodium knowlesi | knowpain-4 | Cathepsin B | 335 aa | 304 aa | 25.3 % |
| Plasmodium vivax | dipeptidyl aminopeptidase 2, putative | Cathepsin B | 335 aa | 286 aa | 26.6 % |
| Trypanosoma congolense | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | Cathepsin B | 335 aa | 297 aa | 23.6 % |
| Schistosoma japonicum | ko:K01275 cathepsin C [EC3.4.14.1], putative | Cathepsin B | 335 aa | 351 aa | 28.5 % |
| Brugia malayi | Cathepsin L-like precursor | Cathepsin B | 335 aa | 312 aa | 25.0 % |
| Toxoplasma gondii | preprocathepsin c precursor, putative | Cathepsin B | 335 aa | 272 aa | 24.3 % |
| Onchocerca volvulus | Cathepsin B-like cysteine proteinase 6 homolog | Cathepsin B | 335 aa | 315 aa | 49.2 % |
| Plasmodium knowlesi | dipeptidyl aminopeptidase 2, putative | Cathepsin B | 335 aa | 297 aa | 24.6 % |
| Onchocerca volvulus | Cathepsin L homolog | Cathepsin B | 335 aa | 316 aa | 25.6 % |
| Trypanosoma cruzi | cysteine proteinase, putative | Cathepsin B | 335 aa | 276 aa | 26.1 % |
| Schistosoma japonicum | Cathepsin C precursor, putative | Cathepsin B | 335 aa | 289 aa | 28.4 % |
| Giardia lamblia | Cathepsin L precursor | Cathepsin B | 335 aa | 280 aa | 25.0 % |
| Plasmodium berghei | dipeptidyl aminopeptidase 2 | Cathepsin B | 335 aa | 311 aa | 22.5 % |
| Trypanosoma congolense | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | Cathepsin B | 335 aa | 289 aa | 22.8 % |
| Neospora caninum | hypothetical protein | Cathepsin B | 335 aa | 303 aa | 28.4 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Giardia lamblia | Cathepsin B precursor | 0.0055 | 0.2985 | 0.5 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0166 | 1 | 1 |
| Giardia lamblia | Cathepsin B precursor | 0.0055 | 0.2985 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 0.1909 | 0.1909 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin B-like cysteine peptidase | 0.0055 | 0.2985 | 0.5 |
| Giardia lamblia | Cathepsin B precursor | 0.0055 | 0.2985 | 0.5 |
| Brugia malayi | Matrixin family protein | 0.0038 | 0.1909 | 0.1909 |
| Echinococcus granulosus | cathepsin b | 0.0166 | 1 | 1 |
| Brugia malayi | Matrixin family protein | 0.0038 | 0.1909 | 0.1909 |
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 0.1909 | 0.1909 |
| Mycobacterium ulcerans | hydrolase | 0.0046 | 0.2428 | 0.5 |
| Echinococcus multilocularis | cathepsin b | 0.0166 | 1 | 1 |
| Onchocerca volvulus | Matrix metalloproteinase homolog | 0.0084 | 0.4807 | 1 |
| Onchocerca volvulus | Matrilysin homolog | 0.0084 | 0.4807 | 1 |
| Brugia malayi | Matrixin family protein | 0.0091 | 0.5283 | 0.5283 |
| Trypanosoma brucei | cysteine peptidase C (CPC) | 0.0055 | 0.2985 | 0.5 |
| Mycobacterium tuberculosis | Probable peptidoglycan hydrolase | 0.0046 | 0.2428 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0166 | 1 | 1 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0055 | 0.2985 | 0.2985 |
| Loa Loa (eye worm) | matrix metalloproteinase | 0.0038 | 0.1909 | 0.1909 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0166 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0053 | 0.2903 | 0.2903 |
| Brugia malayi | Matrix metalloprotease, N-terminal domain containing protein | 0.0046 | 0.2428 | 0.2428 |
| Brugia malayi | Hemopexin family protein | 0.0053 | 0.2903 | 0.2903 |
| Trypanosoma cruzi | cysteine peptidase C (CPC), putative | 0.0166 | 1 | 1 |
| Echinococcus granulosus | matrix metallopeptidase 7 M10 family | 0.0137 | 0.8181 | 0.8181 |
| Echinococcus multilocularis | transient receptor potential cation channel | 0.0007 | 0.00000011673 | 0.00000011673 |
| Echinococcus multilocularis | cathepsin b | 0.0166 | 1 | 1 |
| Loa Loa (eye worm) | matrixin family protein | 0.0084 | 0.4807 | 0.4807 |
| Brugia malayi | Matrixin family protein | 0.0038 | 0.1909 | 0.1909 |
| Onchocerca volvulus | 0.0053 | 0.2903 | 0.3431 | |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0166 | 1 | 1 |
| Schistosoma mansoni | SmCB2 peptidase (C01 family) | 0.0166 | 1 | 1 |
| Echinococcus granulosus | cathepsin b | 0.0166 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 0.1909 | 0.1909 |
| Leishmania major | cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like | 0.0055 | 0.2985 | 0.5 |
| Echinococcus multilocularis | matrix metallopeptidase 7 (M10 family) | 0.0137 | 0.8181 | 0.8181 |
| Loa Loa (eye worm) | cathepsin B | 0.0055 | 0.2985 | 0.2985 |
| Schistosoma mansoni | matrix metallopeptidase-7 (M10 family) | 0.0038 | 0.1909 | 0.1909 |
| Toxoplasma gondii | cathepsin B | 0.0055 | 0.2985 | 0.5 |
| Mycobacterium leprae | PROBABLE HYDROLASE | 0.0046 | 0.2428 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0046 | 0.2428 | 0.2428 |
| Echinococcus granulosus | transient receptor potential cation channel | 0.0007 | 0.00000011673 | 0.00000011673 |
| Echinococcus multilocularis | transient receptor potential cation channel | 0.0007 | 0.00000011673 | 0.00000011673 |
| Schistosoma mansoni | matrix metallopeptidase-9 (M10 family) | 0.009 | 0.5181 | 0.5181 |
| Loa Loa (eye worm) | matrixin family protein | 0.0091 | 0.5283 | 0.5283 |
| Brugia malayi | Matrixin family protein | 0.0038 | 0.1909 | 0.1909 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 15 uM | Inhibition of bovine spleen cathepsin B using Z-Arg-Arg-AMC as substrate after 30 mins by fluorescence assay | ChEMBL. | 24960234 |
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: CHEMBL3314607
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.