Detailed information for compound 1445794
Basic information
Technical information
- TDR Targets ID: 1445794
- Name: methyl 2-[8-bromo-7-[(2-chlorophenyl)methyl]- 3-methyl-2,6-dioxopurin-1-yl]acetate
- MW: 441.664 | Formula: C16H14BrClN4O4
-
H donors: 0
H acceptors: 4
LogP: 2.74
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: COC(=O)Cn1c(=O)n(C)c2c(c1=O)n(Cc1ccccc1Cl)c(n2)Br
- InChi: 1S/C16H14BrClN4O4/c1-20-13-12(14(24)22(16(20)25)8-11(23)26-2)21(15(17)19-13)7-9-5-3-4-6-10(9)18/h3-6H,7-8H2,1-2H3
- InChiKey: XXGAOTSQBKOYBL-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- methyl 2-[8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-purin-1-yl]acetate
- 2-[8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-1-purinyl]acetic acid methyl ester
- 2-[8-bromo-7-(2-chlorobenzyl)-2,6-diketo-3-methyl-purin-1-yl]acetic acid methyl ester
- methyl 2-[8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-purin-1-yl]ethanoate
- MLS000555960
- SMR000147477
- STOCK1S-33973
- Oprea1_173635
- [8-Bromo-7-(2-chloro-benzyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-purin-1-yl]-acetic acid methyl ester
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | synuclein, alpha (non A4 component of amyloid precursor) | Starlite/ChEMBL | No references |
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 2, subfamily C, polypeptide 19 | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 2, subfamily C, polypeptide 9 | 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 |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Probable cytochrome P450 136 Cyp136 | cytochrome P450, family 2, subfamily C, polypeptide 9 | 490 aa | 441 aa | 21.8 % |
| Leishmania major | cytochrome p450-like protein | cytochrome P450, family 2, subfamily C, polypeptide 19 | 490 aa | 411 aa | 23.1 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Plasmodium vivax | serine C-palmitoyltransferase, putative | 0.0028 | 0 | 0.5 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 1 | 1 |
| Plasmodium falciparum | serine C-palmitoyltransferase, putative | 0.0028 | 0 | 0.5 |
| Trypanosoma brucei | serine-palmitoyl-CoA transferase, putative | 0.0044 | 0.3415 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Entamoeba histolytica | serine palmitoyltransferase, putative | 0.0028 | 0 | 0.5 |
| Echinococcus multilocularis | serine palmitoyltransferase, long chain base | 0.0044 | 0.3415 | 0.3415 |
| Echinococcus granulosus | serine palmitoyltransferase long chain base | 0.0044 | 0.3415 | 0.3415 |
| Brugia malayi | hypothetical protein | 0.0044 | 0.3415 | 0.3415 |
| Brugia malayi | hypothetical protein | 0.0037 | 0.1975 | 0.1975 |
| Trypanosoma cruzi | serine-palmitoyl-CoA transferase, putative | 0.0044 | 0.3415 | 1 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0055 | 0.5522 | 0.5522 |
| Trichomonas vaginalis | serine palmitoyltransferase, putative | 0.0044 | 0.3415 | 1 |
| Toxoplasma gondii | 8-amino-7-oxononanoate synthase | 0.0028 | 0 | 0.5 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 1 | 1 |
| Leishmania major | serine palmitoyltransferase-like protein | 0.0044 | 0.3415 | 1 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 1 | 1 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 1 | 1 |
| Schistosoma mansoni | serine palmitoyltransferase 1 | 0.0044 | 0.3415 | 0.3415 |
| Loa Loa (eye worm) | hypothetical protein | 0.0044 | 0.3415 | 0.3415 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0044 | 0.3415 | 0.3415 |
| Echinococcus multilocularis | serine palmitoyltransferase subunit | 0.0037 | 0.1975 | 0.1975 |
| Brugia malayi | TAR-binding protein | 0.0076 | 1 | 1 |
| Onchocerca volvulus | 0.0037 | 0.1975 | 0.5 | |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 1 | 1 |
| Brugia malayi | Cytochrome P450 family protein | 0.0055 | 0.5522 | 0.5522 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Toxoplasma gondii | glycine C-acetyltransferase, putative | 0.0028 | 0 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Chlamydia trachomatis | 8-amino-7-oxononanoate synthase | 0.0028 | 0 | 0.5 |
| Giardia lamblia | Serine palmitoyltransferase 1 | 0.0044 | 0.3415 | 1 |
| Trichomonas vaginalis | 2-amino-3-ketobutyrate coenzyme A ligase, putative | 0.0044 | 0.3415 | 1 |
| Entamoeba histolytica | serine palmitoyltransferase, putative | 0.0028 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | = 0.891250938 uM | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference |
| AC50 (functional) | = 14.12537545 uM | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference |
| Potency (functional) | 1.9953 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 10 uM | PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 18.526 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | 22.3872 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 63.0957 uM | PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 |
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: CHEMBL1594862
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.