Detailed information for compound 1014746
Basic information
Technical information
- Name: Unnamed compound
- MW: 493.616 | Formula: C24H35N3O6S
-
H donors: 3
H acceptors: 5
LogP: 3.35
Rotable bonds: 11
Rule of 5 violations (Lipinski): 1 - SMILES: CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(cc1C)NS(=O)(=O)C
- InChi: 1S/C24H35N3O6S/c1-5-20-21(19(28)14-33-20)26-23(30)18(13-24(3)10-6-7-11-24)25-22(29)17-9-8-16(12-15(17)2)27-34(4,31)32/h8-9,12,18,20-21,27H,5-7,10-11,13-14H2,1-4H3,(H,25,29)(H,26,30)/t18-,20-,21+/m0/s1
- InChiKey: QCRGWTCBYZUSJE-SESVDKBCSA-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 | cathepsin K | Starlite/ChEMBL | References |
| Homo sapiens | cathepsin S | 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 falciparum | cysteine proteinase falcipain 1 | cathepsin S | 281 aa | 226 aa | 34.1 % |
| Plasmodium falciparum | cysteine proteinase falcipain 1 | cathepsin K | 329 aa | 349 aa | 33.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Entamoeba histolytica | cysteine protease, putative | 0.0028 | 0.2757 | 0.2498 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0054 | 1 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0054 | 1 | 1 |
| Schistosoma mansoni | ap endonuclease | 0.0019 | 0.0345 | 0.0345 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.0036 | 0.5061 | 0.5061 |
| Plasmodium vivax | vivapain-3 | 0.0028 | 0.2757 | 0.2757 |
| Echinococcus multilocularis | cathepsin L cysteine protease | 0.0054 | 1 | 1 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.0036 | 0.5061 | 0.4885 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0054 | 1 | 1 |
| Entamoeba histolytica | cysteine protease, putative | 0.0028 | 0.2757 | 0.2498 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0045 | 0.7439 | 0.7348 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0054 | 1 | 1 |
| Entamoeba histolytica | cysteine protease, putative | 0.0028 | 0.2757 | 0.2498 |
| Onchocerca volvulus | 0.0054 | 1 | 1 | |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0019 | 0.0345 | 0.5 |
| Toxoplasma gondii | cathepsin CPL | 0.0054 | 1 | 1 |
| Loa Loa (eye worm) | fibroinase | 0.0054 | 1 | 1 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0054 | 1 | 1 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.0028 | 0.2757 | 0.2498 |
| Brugia malayi | Cathepsin L-like precursor | 0.0036 | 0.5061 | 0.5061 |
| Echinococcus granulosus | cathepsin l cysteine peptidase | 0.0054 | 1 | 1 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.0028 | 0.2757 | 0.2498 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0019 | 0.0345 | 0.0345 |
| Onchocerca volvulus | 0.0054 | 1 | 1 | |
| Entamoeba histolytica | cysteine protease, putative | 0.0028 | 0.2757 | 0.2498 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.0054 | 1 | 1 |
| Plasmodium vivax | unspecified product | 0.0028 | 0.2757 | 0.2757 |
| Leishmania major | cysteine peptidase A (CPA) | 0.0054 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0054 | 1 | 1 |
| Onchocerca volvulus | Cathepsin L homolog | 0.0054 | 1 | 1 |
| Loa Loa (eye worm) | cysteine protease | 0.0054 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0054 | 1 | 1 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0054 | 1 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0028 | 0.2757 | 0.2498 |
| Echinococcus multilocularis | cysteine protease | 0.0054 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0036 | 0.5061 | 0.4885 |
| Brugia malayi | Cathepsin L-like precursor | 0.0054 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0054 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0028 | 0.2757 | 0.2498 |
| Trypanosoma cruzi | cysteine proteinase, putative | 0.0028 | 0.2757 | 0.2757 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.0054 | 1 | 1 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0019 | 0.0345 | 0.0345 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0054 | 1 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.0054 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0054 | 1 | 1 |
| Echinococcus granulosus | cathepsin L | 0.0028 | 0.2757 | 0.2498 |
| Entamoeba histolytica | cysteine protease, putative | 0.0054 | 1 | 1 |
| Echinococcus multilocularis | cathepsin l cysteine peptidase | 0.0054 | 1 | 1 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0054 | 1 | 1 |
| Trypanosoma cruzi | cruzipain precursor, putative | 0.0054 | 1 | 1 |
| Onchocerca volvulus | 0.0054 | 1 | 1 | |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0054 | 1 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.0054 | 1 | 1 |
| Entamoeba histolytica | cysteine protease, putative | 0.0028 | 0.2757 | 0.2498 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0054 | 1 | 1 |
| Entamoeba histolytica | cysteine protease, putative | 0.0028 | 0.2757 | 0.2498 |
| Onchocerca volvulus | 0.0054 | 1 | 1 | |
| Brugia malayi | exodeoxyribonuclease III family protein | 0.0019 | 0.0345 | 0.0345 |
| Echinococcus granulosus | cysteine protease | 0.0028 | 0.2757 | 0.2498 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0045 | 0.7439 | 0.7439 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0054 | 1 | 1 |
| Schistosoma mansoni | ap endonuclease | 0.0019 | 0.0345 | 0.0345 |
| Leishmania major | cathepsin L-like protease | 0.0054 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0054 | 1 | 1 |
| Leishmania major | cathepsin L-like protease | 0.0054 | 1 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0054 | 1 | 1 |
| Trypanosoma cruzi | cysteine peptidase (N-terminal), putative | 0.0028 | 0.2757 | 0.2757 |
| Echinococcus granulosus | cathepsin L cysteine protease | 0.0028 | 0.2757 | 0.2498 |
| Loa Loa (eye worm) | hypothetical protein | 0.0036 | 0.5061 | 0.5061 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.0054 | 1 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0054 | 1 | 1 |
| Echinococcus multilocularis | cathepsin L | 0.0028 | 0.2757 | 0.2498 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0054 | 1 | 1 |
| Plasmodium vivax | vivapain-1 | 0.0028 | 0.2757 | 0.2757 |
| Plasmodium falciparum | cysteine proteinase falcipain 2a | 0.0054 | 1 | 1 |
| Onchocerca volvulus | 0.0054 | 1 | 1 | |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0054 | 1 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0045 | 0.7439 | 0.7439 |
| Loa Loa (eye worm) | hypothetical protein | 0.0054 | 1 | 1 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.0054 | 1 | 1 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0045 | 0.7439 | 0.7348 |
| Entamoeba histolytica | cysteine proteinase 1, putative | 0.0028 | 0.2757 | 0.2498 |
| Entamoeba histolytica | cysteine protease, putative | 0.0028 | 0.2757 | 0.2498 |
| Loa Loa (eye worm) | papain family cysteine protease containing protein | 0.0054 | 1 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.0036 | 0.5061 | 0.5061 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0054 | 1 | 1 |
| Plasmodium vivax | vivapain-2 | 0.0054 | 1 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0045 | 0.7439 | 0.7439 |
| Brugia malayi | Papain family cysteine protease containing protein | 0.0028 | 0.2757 | 0.2757 |
| Loa Loa (eye worm) | ctsf protein | 0.0054 | 1 | 1 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.0028 | 0.2757 | 0.2498 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0054 | 1 | 1 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0045 | 0.7439 | 0.7348 |
| Plasmodium falciparum | cysteine proteinase falcipain 1 | 0.0028 | 0.2757 | 0.2498 |
| Trypanosoma cruzi | cysteine protease, putative | 0.0028 | 0.2757 | 0.2757 |
| Schistosoma mansoni | SmCL2-like peptidase (C01 family) | 0.0028 | 0.2757 | 0.2757 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0054 | 1 | 1 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0019 | 0.0345 | 0.0345 |
| Leishmania major | cathepsin L-like protease | 0.0054 | 1 | 1 |
| Onchocerca volvulus | Cathepsin L homolog | 0.0054 | 1 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0054 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0054 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0054 | 1 | 1 |
| Brugia malayi | cathepsin L-like precursor | 0.0036 | 0.5061 | 0.5061 |
| Echinococcus granulosus | cathepsin L cysteine proteinase | 0.0054 | 1 | 1 |
| Schistosoma mansoni | SmCL2-like peptidase (C01 family) | 0.0028 | 0.2757 | 0.2757 |
| Entamoeba histolytica | cysteine protease, putative | 0.0028 | 0.2757 | 0.2498 |
| Leishmania major | cathepsin L-like protease | 0.0054 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0028 | 0.2757 | 0.2498 |
| Onchocerca volvulus | Cathepsin F homolog | 0.0054 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0054 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0054 | 1 | 1 |
| Echinococcus multilocularis | cathepsin l cysteine peptidase | 0.0054 | 1 | 1 |
| Entamoeba histolytica | cysteine protease, putative | 0.0028 | 0.2757 | 0.2498 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0036 | 0.5061 | 0.4885 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0054 | 1 | 1 |
| Entamoeba histolytica | cysteine protease, putative | 0.0028 | 0.2757 | 0.2498 |
| Plasmodium falciparum | cysteine proteinase falcipain 2b | 0.0054 | 1 | 1 |
| Onchocerca volvulus | 0.0054 | 1 | 1 | |
| Trypanosoma cruzi | cysteine peptidase, clan CA, family C1, cathepsin L-like, putative | 0.0036 | 0.5061 | 0.5061 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0054 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0054 | 1 | 1 |
| Brugia malayi | Papain family cysteine protease containing protein | 0.0054 | 1 | 1 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0045 | 0.7439 | 0.7439 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0019 | 0.0345 | 0.0345 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.0028 | 0.2757 | 0.2498 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.0054 | 1 | 1 |
| Brugia malayi | Papain family cysteine protease containing protein | 0.0028 | 0.2757 | 0.2757 |
| Loa Loa (eye worm) | hypothetical protein | 0.0036 | 0.5061 | 0.5061 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0028 | 0.2757 | 0.2498 |
| Trypanosoma cruzi | cysteine proteinase, putative | 0.0028 | 0.2757 | 0.2757 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0019 | 0.0345 | 0.5 |
| Echinococcus granulosus | cathepsin l1 | 0.0054 | 1 | 1 |
| Leishmania major | cathepsin L-like protease | 0.0054 | 1 | 1 |
| Leishmania major | cathepsin L-like protease | 0.0054 | 1 | 1 |
| Plasmodium vivax | vivapain-2 | 0.0054 | 1 | 1 |
| Entamoeba histolytica | cysteine protease, putative | 0.0028 | 0.2757 | 0.2498 |
| Echinococcus granulosus | cathepsin l1 | 0.0036 | 0.5061 | 0.4885 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0054 | 1 | 1 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0019 | 0.0345 | 0.5 |
| Schistosoma mansoni | SmCL2-like peptidase (C01 family) | 0.0028 | 0.2757 | 0.2757 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0054 | 1 | 1 |
| Leishmania major | cathepsin L-like protease | 0.0054 | 1 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.0054 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0036 | 0.5061 | 0.5061 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0045 | 0.7439 | 0.7439 |
| Echinococcus multilocularis | cathepsin L cysteine protease | 0.0054 | 1 | 1 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.0054 | 1 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.0054 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0054 | 1 | 1 |
| Brugia malayi | Cathepsin L-like cysteine proteinase | 0.0036 | 0.5061 | 0.5061 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0054 | 1 | 1 |
| Entamoeba histolytica | cysteine proteinase 2 | 0.0028 | 0.2757 | 0.2498 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0054 | 1 | 1 |
| Entamoeba histolytica | cysteine protease, putative | 0.0028 | 0.2757 | 0.2498 |
| Plasmodium falciparum | cysteine proteinase falcipain 3 | 0.0054 | 1 | 1 |
| Loa Loa (eye worm) | Papain cysteine protease/cathepsin propeptide inhibitor-containing protein | 0.0054 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0054 | 1 | 1 |
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.0019 | 0.0345 | 0.5 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0054 | 1 | 1 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0028 | 0.2757 | 0.2757 |
| Leishmania major | cathepsin L-like protease | 0.0054 | 1 | 1 |
| Onchocerca volvulus | 0.0054 | 1 | 1 | |
| Entamoeba histolytica | cysteine protease, putative | 0.0028 | 0.2757 | 0.2498 |
| Echinococcus multilocularis | cysteine protease | 0.0054 | 1 | 1 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0045 | 0.7439 | 0.7348 |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0019 | 0.0345 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 30 nM | Inhibition of human recombinant cathepsin S expressed in baculovirus by fluorescence assay | ChEMBL. | 19124252 |
| Ki (binding) | = 1900 nM | Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay | ChEMBL. | 19124252 |
| Ki (binding) | = 23000 nM | Inhibition of human cathepsin L by fluorescence assay | ChEMBL. | 19124252 |
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: CHEMBL516749
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.