Detailed information for compound 1987173
Basic information
Technical information
- Name: Unnamed compound
- MW: 654.989 | Formula: C29H30Cl3N3O6S
-
H donors: 2
H acceptors: 6
LogP: 4.77
Rotable bonds: 13
Rule of 5 violations (Lipinski): 2 - SMILES: CC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]1C[C@H](CN1C(=O)C1(CC1)c1ccc(cc1)Cl)S(=O)(=O)c1ccc(cc1Cl)Cl
- InChi: 1S/C29H30Cl3N3O6S/c1-2-22(25(36)27(38)33-19-8-9-19)34-26(37)23-14-20(42(40,41)24-10-7-18(31)13-21(24)32)15-35(23)28(39)29(11-12-29)16-3-5-17(30)6-4-16/h3-7,10,13,19-20,22-23H,2,8-9,11-12,14-15H2,1H3,(H,33,38)(H,34,37)/t20-,22+,23+/m1/s1
- InChiKey: JEBQNHANRCYVLC-PUHATCMVSA-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 L | Starlite/ChEMBL | No references |
| Homo sapiens | cathepsin B | Starlite/ChEMBL | No references |
| Homo sapiens | cathepsin K | Starlite/ChEMBL | No references |
| Homo sapiens | cathepsin S | 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 |
|---|---|---|---|---|---|
| Plasmodium falciparum | dipeptidyl aminopeptidase 1 | cathepsin B | 339 aa | 368 aa | 26.9 % |
| Plasmodium falciparum | cysteine proteinase falcipain 1 | cathepsin K | 329 aa | 349 aa | 33.2 % |
| Plasmodium falciparum | cysteine proteinase falcipain 1 | cathepsin L | 333 aa | 359 aa | 30.1 % |
| Plasmodium falciparum | cysteine proteinase falcipain 1 | cathepsin S | 281 aa | 226 aa | 34.1 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0086 | 0.2924 | 1 |
| Loa Loa (eye worm) | cathepsin B | 0.007 | 0.1716 | 0.0866 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0086 | 0.2924 | 1 |
| Brugia malayi | Cathepsin L-like cysteine proteinase | 0.0059 | 0.093 | 0.093 |
| Brugia malayi | Cathepsin L-like precursor | 0.0086 | 0.2924 | 0.2924 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0086 | 0.2924 | 1 |
| Loa Loa (eye worm) | fibroinase | 0.0086 | 0.2924 | 0.2198 |
| Loa Loa (eye worm) | hypothetical protein | 0.0086 | 0.2924 | 0.2198 |
| Brugia malayi | Cathepsin L-like precursor | 0.0086 | 0.2924 | 0.2924 |
| Plasmodium vivax | vivapain-2 | 0.0086 | 0.2924 | 1 |
| Leishmania major | cysteine peptidase A (CPA) | 0.0086 | 0.2924 | 1 |
| Leishmania major | cathepsin L-like protease | 0.0086 | 0.2924 | 1 |
| Plasmodium falciparum | cysteine proteinase falcipain 2a | 0.0086 | 0.2924 | 1 |
| Trypanosoma cruzi | cysteine peptidase C (CPC), putative | 0.0181 | 1 | 1 |
| Echinococcus multilocularis | cathepsin b | 0.0181 | 1 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0086 | 0.2924 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.0086 | 0.2924 | 0.2924 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0086 | 0.2924 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0086 | 0.2924 | 1 |
| Entamoeba histolytica | cysteine protease, putative | 0.0086 | 0.2924 | 1 |
| Loa Loa (eye worm) | Papain cysteine protease/cathepsin propeptide inhibitor-containing protein | 0.0086 | 0.2924 | 0.2198 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.0086 | 0.2924 | 1 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0086 | 0.2924 | 0.2924 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0086 | 0.2924 | 0.2924 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0086 | 0.2924 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0059 | 0.093 | 0.3182 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0086 | 0.2924 | 0.2924 |
| Brugia malayi | Papain family cysteine protease containing protein | 0.0086 | 0.2924 | 0.2924 |
| Loa Loa (eye worm) | papain family cysteine protease containing protein | 0.0086 | 0.2924 | 0.2198 |
| Leishmania major | cathepsin L-like protease | 0.0086 | 0.2924 | 1 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.0059 | 0.093 | 0.3182 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0181 | 1 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0086 | 0.2924 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0086 | 0.2924 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0086 | 0.2924 | 1 |
| Brugia malayi | cathepsin L-like precursor | 0.0059 | 0.093 | 0.093 |
| Trypanosoma cruzi | cysteine peptidase C (CPC), putative | 0.007 | 0.1716 | 0.1716 |
| Echinococcus multilocularis | cathepsin L cysteine protease | 0.0086 | 0.2924 | 0.2924 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0086 | 0.2924 | 1 |
| Onchocerca volvulus | Cathepsin L homolog | 0.0086 | 0.2924 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.0059 | 0.093 | 0.093 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0086 | 0.2924 | 1 |
| Onchocerca volvulus | Cathepsin F homolog | 0.0086 | 0.2924 | 1 |
| Giardia lamblia | Cathepsin B precursor | 0.007 | 0.1716 | 0.5 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0086 | 0.2924 | 1 |
| Echinococcus granulosus | cathepsin b | 0.0181 | 1 | 1 |
| Plasmodium falciparum | cysteine proteinase falcipain 3 | 0.0086 | 0.2924 | 1 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.0086 | 0.2924 | 0.2924 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0086 | 0.2924 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0086 | 0.2924 | 1 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0181 | 1 | 1 |
| Trypanosoma cruzi | cruzipain precursor, putative | 0.0086 | 0.2924 | 0.2924 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.0059 | 0.093 | 0.093 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0086 | 0.2924 | 1 |
| Echinococcus granulosus | cathepsin b | 0.0181 | 1 | 1 |
| Echinococcus granulosus | cathepsin l1 | 0.0059 | 0.093 | 0.093 |
| Brugia malayi | Cathepsin L-like precursor | 0.0086 | 0.2924 | 0.2924 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0059 | 0.093 | 0.3182 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0086 | 0.2924 | 1 |
| Echinococcus granulosus | cathepsin l1 | 0.0086 | 0.2924 | 0.2924 |
| Giardia lamblia | Cathepsin B precursor | 0.007 | 0.1716 | 0.5 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0086 | 0.2924 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0086 | 0.2924 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0086 | 0.2924 | 1 |
| Toxoplasma gondii | cathepsin CPL | 0.0086 | 0.2924 | 1 |
| Echinococcus granulosus | cathepsin l cysteine peptidase | 0.0086 | 0.2924 | 0.2924 |
| Brugia malayi | Cathepsin L-like precursor | 0.0059 | 0.093 | 0.093 |
| Onchocerca volvulus | 0.0086 | 0.2924 | 1 | |
| Loa Loa (eye worm) | ctsf protein | 0.0086 | 0.2924 | 0.2198 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0086 | 0.2924 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.0086 | 0.2924 | 1 |
| Leishmania major | cathepsin L-like protease | 0.0086 | 0.2924 | 1 |
| Onchocerca volvulus | 0.0086 | 0.2924 | 1 | |
| Onchocerca volvulus | 0.0086 | 0.2924 | 1 | |
| Loa Loa (eye worm) | cysteine protease | 0.0086 | 0.2924 | 0.2198 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0181 | 1 | 1 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0086 | 0.2924 | 0.2924 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin B-like cysteine peptidase | 0.007 | 0.1716 | 0.5868 |
| Plasmodium falciparum | cysteine proteinase falcipain 2b | 0.0086 | 0.2924 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0086 | 0.2924 | 1 |
| Onchocerca volvulus | Cathepsin L homolog | 0.0086 | 0.2924 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0086 | 0.2924 | 1 |
| Echinococcus multilocularis | cathepsin L cysteine protease | 0.0086 | 0.2924 | 0.2924 |
| Echinococcus multilocularis | cathepsin b | 0.0181 | 1 | 1 |
| Leishmania major | cathepsin L-like protease | 0.0086 | 0.2924 | 1 |
| Plasmodium vivax | vivapain-2 | 0.0086 | 0.2924 | 1 |
| Trypanosoma brucei | cysteine peptidase C (CPC) | 0.007 | 0.1716 | 0.5868 |
| Leishmania major | cathepsin L-like protease | 0.0086 | 0.2924 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.0086 | 0.2924 | 0.2924 |
| Echinococcus multilocularis | cysteine protease | 0.0086 | 0.2924 | 0.2924 |
| Leishmania major | cathepsin L-like protease | 0.0086 | 0.2924 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0086 | 0.2924 | 1 |
| Onchocerca volvulus | 0.0086 | 0.2924 | 1 | |
| Echinococcus multilocularis | cysteine protease | 0.0086 | 0.2924 | 0.2924 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0086 | 0.2924 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0086 | 0.2924 | 1 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.0086 | 0.2924 | 1 |
| Schistosoma mansoni | SmCB2 peptidase (C01 family) | 0.0181 | 1 | 1 |
| Echinococcus multilocularis | cathepsin l cysteine peptidase | 0.0086 | 0.2924 | 0.2924 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0086 | 0.2924 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0086 | 0.2924 | 1 |
| Onchocerca volvulus | 0.0086 | 0.2924 | 1 | |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0086 | 0.2924 | 1 |
| Giardia lamblia | Cathepsin B precursor | 0.007 | 0.1716 | 0.5 |
| Echinococcus granulosus | cathepsin L cysteine proteinase | 0.0086 | 0.2924 | 0.2924 |
| Echinococcus multilocularis | cathepsin l cysteine peptidase | 0.0086 | 0.2924 | 0.2924 |
| Onchocerca volvulus | 0.0086 | 0.2924 | 1 | |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0086 | 0.2924 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0181 | 1 | 1 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.0086 | 0.2924 | 0.2924 |
| Onchocerca volvulus | 0.0086 | 0.2924 | 1 | |
| Leishmania major | cathepsin L-like protease | 0.0086 | 0.2924 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0086 | 0.2924 | 1 |
| Leishmania major | cathepsin L-like protease | 0.0086 | 0.2924 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.0086 | 0.2924 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.0086 | 0.2924 | 0.2924 |
| Trypanosoma cruzi | cysteine peptidase, clan CA, family C1, cathepsin L-like, putative | 0.0059 | 0.093 | 0.093 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0086 | 0.2924 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0086 | 0.2924 | 1 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.007 | 0.1716 | 0.1716 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0086 | 0.2924 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.34 nM | BindingDB_Patents: Enzyme Inhibition Assay. Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide. Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM. Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L. Substrate (20 µM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).Z=Benzyloxycarbonyl.AMC=7-Amino-4-Methyl-Coumarin. DTT=dithiothreitol. Final volume: 100 µL. Excitation 360 nm, Emission 465 nm. | ChEMBL. | No reference |
| IC50 (binding) | = 10.6 nM | BindingDB_Patents: Enzyme Inhibition Assay. Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore whose emission is quenched in the intact peptide. Assay buffer: 100 mM potassium phosphate pH 6.5, EDTA-Na 5 mM, Triton X-100 0.001%, DTT 5 mM. Enzymes (all at 1 nM): human and mouse Cathepsin S, Cat K, Cat B, Cat L. Substrate (20 uM): Z-Val-Val-Arg-AMC, except for Cat K which uses Z-Leu-Arg-AMC (both from Bachem).Z=Benzyloxycarbonyl.AMC=7-Amino-4-Methyl-Coumarin. DTT=dithiothreitol. Final volume: 100 uL. Excitation 360 nm, Emission 465 nm. | ChEMBL. | No reference |
| IC50 (binding) | = 53.3 nM | Enzyme Inhibition Assay | BINDINGDB. | No reference |
| IC50 (binding) | = 154.2 nM | Enzyme Inhibition Assay | BINDINGDB. | 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: CHEMBL3649399
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.