Detailed information for compound 1848783
Basic information
Technical information
- Name: Unnamed compound
- MW: 337.298 | Formula: C17H25BrN2
-
H donors: 0
H acceptors: 0
LogP: 3.93
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: Brc1cccc(c1)C(N1CCC(CC1)N1CCCC1)C
- InChi: 1S/C17H25BrN2/c1-14(15-5-4-6-16(18)13-15)19-11-7-17(8-12-19)20-9-2-3-10-20/h4-6,13-14,17H,2-3,7-12H2,1H3
- InChiKey: STHQIBGQAPCMPT-UHFFFAOYSA-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 | l(3)mbt-like 3 (Drosophila) | Starlite/ChEMBL | No references |
| Homo sapiens | mbt domain containing 1 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Brugia malayi | mbt repeat family protein | Get druggable targets OG5_131594 | All targets in OG5_131594 |
| Echinococcus multilocularis | endonuclease exonuclease phosphatase | Get druggable targets OG5_130415 | All targets in OG5_130415 |
| Echinococcus granulosus | endonuclease exonuclease phosphatase | Get druggable targets OG5_130415 | All targets in OG5_130415 |
| Onchocerca volvulus | Polycomb protein Sfmbt homolog | Get druggable targets OG5_131594 | All targets in OG5_131594 |
| Schistosoma mansoni | hypothetical protein | Get druggable targets OG5_130415 | All targets in OG5_130415 |
| Schistosoma japonicum | Lethal(3)malignant brain tumor-like 3 protein, putative | Get druggable targets OG5_130415 | All targets in OG5_130415 |
| Loa Loa (eye worm) | hypothetical protein | Get druggable targets OG5_131594 | All targets in OG5_131594 |
| Schistosoma japonicum | Lethal(3)malignant brain tumor-like 4 protein, putative | Get druggable targets OG5_130415 | All targets in OG5_130415 |
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0441 | 1 | 1 |
| Echinococcus multilocularis | transmembrane protease serine 3 | 0.0441 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0441 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0441 | 1 | 1 |
| Echinococcus multilocularis | Peptidase S1 S6, chymotrypsin Hap | 0.0441 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0441 | 1 | 1 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0441 | 1 | 1 |
| Onchocerca volvulus | 0.0441 | 1 | 1 | |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0441 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0441 | 1 | 1 |
| Brugia malayi | Trypsin family protein | 0.0441 | 1 | 1 |
| Echinococcus granulosus | subfamily S1A unassigned peptidase S01 family | 0.0441 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0441 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0441 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0441 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0441 | 1 | 1 |
| Onchocerca volvulus | 0.0441 | 1 | 1 | |
| Onchocerca volvulus | 0.0441 | 1 | 1 | |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0441 | 1 | 1 |
| Echinococcus granulosus | Peptidase S1 S6 chymotrypsin Hap | 0.0441 | 1 | 1 |
| Schistosoma mansoni | aminopeptidase PILS (M01 family) | 0.0441 | 1 | 1 |
| Onchocerca volvulus | 0.0441 | 1 | 1 | |
| Brugia malayi | Trypsin family protein | 0.0441 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0441 | 1 | 1 |
| Echinococcus multilocularis | enteropeptidase | 0.0441 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0441 | 1 | 1 |
| Echinococcus granulosus | Mastin | 0.0441 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0441 | 1 | 1 |
| Brugia malayi | Trypsin-like protease protein 5 | 0.0441 | 1 | 1 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0441 | 1 | 1 |
| Echinococcus granulosus | transmembrane protease serine 3 | 0.0441 | 1 | 1 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0441 | 1 | 1 |
| Echinococcus multilocularis | glycoprotein Antigen 5 | 0.0441 | 1 | 1 |
| Echinococcus multilocularis | subfamily S1A unassigned peptidase (S01 family) | 0.0441 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0441 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0441 | 1 | 1 |
| Echinococcus multilocularis | Mastin | 0.0441 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0441 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0441 | 1 | 1 |
| Brugia malayi | Chymotrypsin-like protease CTRL-1 precursor | 0.0441 | 1 | 1 |
| Brugia malayi | Trypsin family protein | 0.0441 | 1 | 1 |
| Onchocerca volvulus | 0.0441 | 1 | 1 | |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0441 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0441 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0441 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0441 | 1 | 1 |
| Echinococcus granulosus | enteropeptidase | 0.0441 | 1 | 1 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0441 | 1 | 1 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0441 | 1 | 1 |
| Onchocerca volvulus | 0.0441 | 1 | 1 | |
| Mycobacterium ulcerans | hypothetical protein | 0.0441 | 1 | 0.5 |
| Echinococcus granulosus | glycoprotein Antigen 5 | 0.0441 | 1 | 1 |
| Loa Loa (eye worm) | trypsin family protein | 0.0441 | 1 | 1 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0441 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 9 uM | Antagonist activity at MBTD1 (unknown origin) assessed as inhibition of MBTD1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay | ChEMBL. | No reference |
| IC50 (binding) | = 16 uM | Antagonist activity at His-tagged L3MBTL3 (unknown origin) assessed as inhibition of L3MBTL3/biotinylated H4K20Me2 peptide interaction after 30 mins by AlphaScreen assay | ChEMBL. | No reference |
| IC50 (binding) | > 30 uM | Antagonist activity at N-terminal His6-tagged L3MBTL1 (unknown origin) expressed in Escherichia coli BL21 Codon Plus RIL cells assessed as inhibition of L3MBTL1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay | ChEMBL. | No reference |
| IC50 (binding) | > 30 uM | Antagonist activity at L3MBTL4 (unknown origin) assessed as inhibition of L3MBTL4/biotinylated H2AK36Me1 peptide interaction after 30 mins by AlphaScreen assay | ChEMBL. | No reference |
| IC50 (binding) | > 30 uM | Antagonist activity at SFMBT1 (unknown origin) assessed as inhibition of SFMBT1/biotinylated H3K9Me1 peptide interaction after 30 mins by AlphaScreen assay | ChEMBL. | No reference |
| IC50 (binding) | > 30 uM | Antagonist activity at Flag-tagged CBX7 (unknown origin) assessed as inhibition of CBX7/biotinylated H3K9Me3 peptide interaction after 30 mins by AlphaScreen assay | ChEMBL. | No reference |
| Inhibition (binding) | Antagonist activity at SFMBT1 (unknown origin) assessed as inhibition of SFMBT1/biotinylated H3K9Me1 peptide interaction at 30 uM after 30 mins by AlphaScreen assay | ChEMBL. | No reference | |
| Inhibition (binding) | Antagonist activity at Flag-tagged CBX7 (unknown origin) assessed as inhibition of CBX7/biotinylated H3K9Me3 peptide interaction at 30 uM after 30 mins by AlphaScreen assay | ChEMBL. | No reference | |
| Inhibition (binding) | = 13 % | Antagonist activity at L3MBTL4 (unknown origin) assessed as inhibition of L3MBTL4/biotinylated H2AK36Me1 peptide interaction at 30 uM after 30 mins by AlphaScreen assay | ChEMBL. | No reference |
| Inhibition (binding) | = 25 % | Antagonist activity at N-terminal His6-tagged L3MBTL1 (unknown origin) expressed in Escherichia coli BL21 Codon Plus RIL cells assessed as inhibition of L3MBTL1/biotinylated H4K20Me1 peptide interaction at 30 uM after 30 mins by AlphaScreen assay | ChEMBL. | 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: CHEMBL3220203
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.