Detailed information for compound 1506878
Basic information
Technical information
- Name: Unnamed compound
- MW: 423.124 | Formula: C12H13Br2N3O2S
-
H donors: 1
H acceptors: 3
LogP: 3.21
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: N#CN1C[C@@H](C[C@@H]1C)NS(=O)(=O)c1cc(Br)ccc1Br
- InChi: 1S/C12H13Br2N3O2S/c1-8-4-10(6-17(8)7-15)16-20(18,19)12-5-9(13)2-3-11(12)14/h2-3,5,8,10,16H,4,6H2,1H3/t8-,10+/m0/s1
- InChiKey: XOGLUHPWGGYHRM-WCBMZHEXSA-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 L | Starlite/ChEMBL | References |
| Homo sapiens | cathepsin S | Starlite/ChEMBL | References |
| Homo sapiens | cathepsin C | 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 K | 329 aa | 349 aa | 33.2 % |
| Plasmodium falciparum | cysteine proteinase falcipain 1 | cathepsin L | 333 aa | 359 aa | 30.1 % |
| Plasmodium vivax | dipeptidyl aminopeptidase 3, putative | cathepsin C | 141 aa | 152 aa | 22.4 % |
| 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 |
|---|---|---|---|---|
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0081 | 0.0795 | 0.5 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0302 | 0.528 | 1 |
| Toxoplasma gondii | preprocathepsin c precursor, putative | 0.0245 | 0.4131 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0054 | 0.0252 | 0.0262 |
| Brugia malayi | Cathepsin L-like precursor | 0.0054 | 0.0252 | 0.0252 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0081 | 0.0795 | 1 |
| Leishmania major | cathepsin L-like protease | 0.0081 | 0.0795 | 0.5 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.0081 | 0.0795 | 0.1506 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.0081 | 0.0795 | 0.258 |
| Loa Loa (eye worm) | fibroinase | 0.0081 | 0.0795 | 0.0828 |
| Plasmodium vivax | dipeptidyl aminopeptidase 3, putative | 0.0102 | 0.123 | 0.1303 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0081 | 0.0795 | 0.258 |
| Loa Loa (eye worm) | nuclear hormone receptor-like 1 | 0.0514 | 0.96 | 1 |
| Onchocerca volvulus | 0.0081 | 0.0795 | 1 | |
| Loa Loa (eye worm) | cysteine protease | 0.0081 | 0.0795 | 0.0828 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.0081 | 0.0795 | 0.1506 |
| Plasmodium vivax | dipeptidyl aminopeptidase 2, putative | 0.0245 | 0.4131 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0081 | 0.0795 | 0.258 |
| Onchocerca volvulus | Cathepsin L homolog | 0.0081 | 0.0795 | 1 |
| Leishmania major | cathepsin L-like protease | 0.0081 | 0.0795 | 0.5 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0081 | 0.0795 | 0.258 |
| Leishmania major | cathepsin L-like protease | 0.0081 | 0.0795 | 0.5 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0081 | 0.0795 | 0.258 |
| Echinococcus multilocularis | cathepsin l cysteine peptidase | 0.0081 | 0.0795 | 0.1506 |
| Leishmania major | cysteine peptidase A (CPA) | 0.0081 | 0.0795 | 0.5 |
| Echinococcus multilocularis | cathepsin L cysteine protease | 0.0081 | 0.0795 | 0.1506 |
| Loa Loa (eye worm) | hypothetical protein | 0.0081 | 0.0795 | 0.0828 |
| Brugia malayi | Papain family cysteine protease containing protein | 0.0081 | 0.0795 | 0.0795 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0081 | 0.0795 | 0.258 |
| Leishmania major | cathepsin L-like protease | 0.0081 | 0.0795 | 0.5 |
| Plasmodium falciparum | dipeptidyl aminopeptidase 1 | 0.0245 | 0.4131 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0081 | 0.0795 | 0.258 |
| Onchocerca volvulus | 0.0081 | 0.0795 | 1 | |
| Echinococcus granulosus | cathepsin l1 | 0.0081 | 0.0795 | 0.1794 |
| Onchocerca volvulus | Cathepsin F homolog | 0.0081 | 0.0795 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0081 | 0.0795 | 0.5 |
| Plasmodium falciparum | dipeptidyl aminopeptidase 2 | 0.0245 | 0.4131 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.026 | 0.4432 | 0.8394 |
| Echinococcus granulosus | cathepsin l1 | 0.0054 | 0.0252 | 0.0569 |
| Brugia malayi | Cathepsin L-like precursor | 0.0081 | 0.0795 | 0.0795 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0081 | 0.0795 | 0.258 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0081 | 0.0795 | 0.5 |
| Onchocerca volvulus | 0.0081 | 0.0795 | 1 | |
| Brugia malayi | Cathepsin L-like precursor | 0.0081 | 0.0795 | 0.0795 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0081 | 0.0795 | 0.258 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0081 | 0.0795 | 0.258 |
| Plasmodium falciparum | dipeptidyl aminopeptidase 3 | 0.0102 | 0.123 | 0.1303 |
| Loa Loa (eye worm) | ctsf protein | 0.0081 | 0.0795 | 0.0828 |
| Brugia malayi | Cathepsin L-like precursor | 0.0081 | 0.0795 | 0.0795 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0081 | 0.0795 | 0.258 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0081 | 0.0795 | 0.5 |
| Echinococcus multilocularis | cysteine protease | 0.0081 | 0.0795 | 0.1506 |
| Echinococcus granulosus | cathepsin L cysteine proteinase | 0.0081 | 0.0795 | 0.1794 |
| Leishmania major | cathepsin L-like protease | 0.0081 | 0.0795 | 0.5 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.0081 | 0.0795 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0512 | 0.9552 | 0.995 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0081 | 0.0795 | 0.258 |
| Leishmania major | cathepsin L-like protease | 0.0081 | 0.0795 | 0.5 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0081 | 0.0795 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.0081 | 0.0795 | 0.0795 |
| Brugia malayi | cathepsin L-like precursor | 0.0054 | 0.0252 | 0.0252 |
| Onchocerca volvulus | Cathepsin L homolog | 0.0081 | 0.0795 | 1 |
| Onchocerca volvulus | 0.0081 | 0.0795 | 1 | |
| Schistosoma mansoni | thyroid hormone receptor | 0.0302 | 0.528 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0514 | 0.96 | 0.96 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0081 | 0.0795 | 0.5 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0081 | 0.0795 | 0.258 |
| Trypanosoma cruzi | cruzipain precursor, putative | 0.0081 | 0.0795 | 1 |
| Echinococcus granulosus | Mitotic checkpoint protein PRCC C terminal | 0.026 | 0.4432 | 1 |
| Echinococcus multilocularis | cathepsin l cysteine peptidase | 0.0081 | 0.0795 | 0.1506 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0081 | 0.0795 | 0.258 |
| Schistosoma mansoni | dipeptidyl-peptidase I (C01 family) | 0.0245 | 0.4131 | 0.7825 |
| Leishmania major | cathepsin L-like protease | 0.0081 | 0.0795 | 0.5 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0081 | 0.0795 | 1 |
| Onchocerca volvulus | 0.0081 | 0.0795 | 1 | |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0081 | 0.0795 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0514 | 0.96 | 0.96 |
| Loa Loa (eye worm) | hypothetical protein | 0.0054 | 0.0252 | 0.0262 |
| Echinococcus multilocularis | cysteine protease | 0.0081 | 0.0795 | 0.1506 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0081 | 0.0795 | 0.5 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0081 | 0.0795 | 0.258 |
| Brugia malayi | Cathepsin L-like precursor | 0.0054 | 0.0252 | 0.0252 |
| Giardia lamblia | Dipeptidyl-peptidase I precursor | 0.0245 | 0.4131 | 1 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0302 | 0.528 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0081 | 0.0795 | 0.5 |
| Onchocerca volvulus | 0.0081 | 0.0795 | 1 | |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0081 | 0.0795 | 0.258 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0081 | 0.0795 | 0.5 |
| Loa Loa (eye worm) | papain family cysteine protease containing protein | 0.0081 | 0.0795 | 0.0828 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0081 | 0.0795 | 0.258 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0081 | 0.0795 | 0.258 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.0054 | 0.0252 | 0.0477 |
| Plasmodium vivax | dipeptidyl aminopeptidase 1, putative | 0.0245 | 0.4131 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0081 | 0.0795 | 0.258 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.0081 | 0.0795 | 0.258 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0081 | 0.0795 | 0.5 |
| Toxoplasma gondii | cathepsin CPC2 | 0.0102 | 0.123 | 0.1303 |
| Onchocerca volvulus | 0.0054 | 0.0252 | 0.3169 | |
| Entamoeba histolytica | cysteine proteinase, putative | 0.0081 | 0.0795 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.0081 | 0.0795 | 0.0795 |
| Onchocerca volvulus | 0.0081 | 0.0795 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0054 | 0.0252 | 0.0262 |
| Entamoeba histolytica | cysteine protease, putative | 0.0081 | 0.0795 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin B-like cysteine peptidase | 0.0158 | 0.2357 | 1 |
| Echinococcus granulosus | cathepsin l cysteine peptidase | 0.0081 | 0.0795 | 0.1794 |
| Toxoplasma gondii | cathepsin CPC1 | 0.0245 | 0.4131 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0081 | 0.0795 | 0.258 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0081 | 0.0795 | 0.258 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0081 | 0.0795 | 0.258 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0081 | 0.0795 | 0.5 |
| Loa Loa (eye worm) | Papain cysteine protease/cathepsin propeptide inhibitor-containing protein | 0.0081 | 0.0795 | 0.0828 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0081 | 0.0795 | 0.258 |
| Leishmania major | cathepsin L-like protease | 0.0081 | 0.0795 | 0.5 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0081 | 0.0795 | 0.258 |
| Brugia malayi | Cathepsin L-like cysteine proteinase | 0.0054 | 0.0252 | 0.0252 |
| Echinococcus multilocularis | Mitotic checkpoint protein PRCC, C terminal | 0.026 | 0.4432 | 0.8394 |
| Echinococcus multilocularis | cathepsin L cysteine protease | 0.0081 | 0.0795 | 0.1506 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0081 | 0.0795 | 0.5 |
| Brugia malayi | Cathepsin L-like precursor | 0.0081 | 0.0795 | 0.0795 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | = 16 % | In vivo inhibition of cathepsin C in C57BL/6J mouse lung homogenates assessed as cleavage of H-Gly-Arg)2 R110 at 30 mg/kg, po after 1.5 hrs | ChEMBL. | 24900293 |
| Activity (functional) | = 28 % | In vivo inhibition of cathepsin C in C57BL/6J mouse lung homogenates assessed as cleavage of H-Gly-Arg)2 R110 at 30 mg/kg, po after 3 hrs | ChEMBL. | 24900293 |
| Activity (functional) | = 32 % | In vivo inhibition of cathepsin C in C57BL/6J mouse lung homogenates assessed as cleavage of H-Gly-Arg)2 R110 at 30 mg/kg, po after 0.5 hrs | ChEMBL. | 24900293 |
| Activity (functional) | = 35 % | In vivo inhibition of cathepsin C in C57BL/6J mouse plasma assessed as cleavage of H-Gly-Arg)2 R110 at 30 mg/kg, po after 30 mins | ChEMBL. | 24900293 |
| Activity (functional) | = 53 % | In vivo inhibition of cathepsin C in C57BL/6J mouse lung homogenates assessed as cleavage of H-Gly-Arg)2 R110 at 30 mg/kg administered intranasally after 0.5 hrs | ChEMBL. | 24900293 |
| Activity (functional) | = 66 % | In vivo inhibition of cathepsin C in C57BL/6J mouse lung homogenates assessed as cleavage of H-Gly-Arg)2 R110 at 30 mg/kg administered intranasally after 1.5 hrs | ChEMBL. | 24900293 |
| Activity (functional) | = 85 % | In vivo inhibition of cathepsin C in C57BL/6J mouse lung homogenates assessed as cleavage of H-Gly-Arg)2 R110 at 30 mg/kg administered intranasally after 3 hrs | ChEMBL. | 24900293 |
| CL (ADMET) | = 16 ml/min.kg | Plasma clearance in mouse at 5 mg/kg, iv and 20 mg/kg, po | ChEMBL. | 24900293 |
| ED50 (functional) | = 20 mg kg-1 | In vivo inhibition of cathepsin C in intranasally dosed C57BL/6J mouse lung homogenates assessed as cleavage of H-Gly-Arg)2 R110 at 30 mg/kg after 3 hrs | ChEMBL. | 24900293 |
| F (ADMET) | = 1 % | Bioavailability in mouse at 5 mg/kg, iv and 20 mg/kg, po | ChEMBL. | 24900293 |
| IC50 (binding) | > 4.6 | Inhibition of human recombinant cathepsin B after 1 hr | ChEMBL. | 24900293 |
| IC50 (binding) | = 6 | Inhibition of human recombinant cathepsin S after 1 hr | ChEMBL. | 24900293 |
| IC50 (binding) | = 6.3 | Inhibition of human recombinant cathepsin L after 1 hr | ChEMBL. | 24900293 |
| IC50 (binding) | = 7.4 | Inhibition of human recombinant cathepsin K after 1 hr | ChEMBL. | 24900293 |
| IC50 (binding) | = 8.7 | Inhibition of human recombinant cathepsin C after 1 hr | ChEMBL. | 24900293 |
| T1/2 (ADMET) | = 0.2 hr | Half life in mouse at 5 mg/kg, iv and 20 mg/kg, po | ChEMBL. | 24900293 |
| Vdss (ADMET) | = 0.4 L/Kg | Volume of distribution at steady state in mouse at 5 mg/kg, iv and 20 mg/kg, po | ChEMBL. | 24900293 |
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: CHEMBL1672434
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.