Detailed information for compound 514157
Basic information
Technical information
- TDR Targets ID: 514157
- Name: (2R,3R,4S,5R)-2-[6-[(4-aminophenyl)methylamin o]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-di ol
- MW: 372.379 | Formula: C17H20N6O4
-
H donors: 5
H acceptors: 6
LogP: -0.43
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)N
- InChi: 1S/C17H20N6O4/c18-10-3-1-9(2-4-10)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h1-4,7-8,11,13-14,17,24-26H,5-6,18H2,(H,19,20,21)/t11-,13-,14-,17-/m1/s1
- InChiKey: PMUVNAUPWLXPSA-LSCFUAHRSA-N
Network
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Synonyms
- (2R,3R,4S,5R)-2-[6-[(4-aminophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
- (2R,3R,4S,5R)-2-[6-[(4-aminophenyl)methylamino]-9-purinyl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
- (2R,3R,4S,5R)-2-[6-[(4-aminobenzyl)amino]purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol
- N(6)-(4-aminobenzyl)adenosine
- 95523-13-0
- 4-Abza
- Adenosine, N-((4-aminophenyl)methyl)-
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Leishmania major | glyceraldehyde 3-phosphate dehydrogenase, glycosomal | Curated by TDR Targets | References |
| Leishmania major | glyceraldehyde 3-phosphate dehydrogenase, glycosomal | Curated by TDR Targets | References |
| Homo sapiens | solute carrier family 29 (equilibrative nucleoside transporter), member 1 | 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 |
|---|---|---|---|---|---|
| Giardia lamblia | Glyceraldehyde 3-phosphate dehydrogenase | glyceraldehyde 3-phosphate dehydrogenase, glycosomal | 361 aa | 371 aa | 39.6 % |
| Trypanosoma brucei | purine nucleoside transporter | solute carrier family 29 (equilibrative nucleoside transporter), member 1 | 456 aa | 396 aa | 24.8 % |
| Giardia lamblia | Glyceraldehyde 3-phosphate dehydrogenase | glyceraldehyde 3-phosphate dehydrogenase, glycosomal | 361 aa | 371 aa | 39.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 5.38 | Binding affinity to ENT1 transporter (unknown origin) | ChEMBL. | 18289860 |
| IC50 (binding) | = 3100 uM | Inhibitory activity measured for Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) in Leishmania. mexicana | ChEMBL. | 9822549 |
| Log IC50 (binding) | = 5.38 | Binding affinity to ENT1 transporter (unknown origin) | ChEMBL. | 18289860 |
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:
| Affected Entity | Phenotypic quality | Occurs in | Occurs at | Evidence | Observed in | Targets |
|---|---|---|---|---|---|---|
| catalytic activity (GO:0003824) | decreased (PATO:0000468) | in vitro (MI:0492) | inferred from in-silico analysis (ECO:0000043) | Leishmania mexicana | 28592 | |
| Annotator: | aaronjr@u.washington.edu | Comment: | Drug: 17270-23-4; Drug: 21924-65-2; Drug: 26293-51-6; Drug: 30784-93-1; Drug: 35940-03-5; Drug: 37676-67-8; Drug: 41552-83-4; Drug: 55612-26-5; Drug: 57294-69-6; Drug: 97826-46-5; Drug: 103791-09-9; Drug: 218923-62-7; Drug: 218923-67-2; Drug: 218923-71-8; Drug: 218923-73-0; Drug: 218923-77-4; Drug: 218923-83-2; Drug: 218924-16-4; Drug: 218924-52-8; Drug: 218924-74-4; Drug: 218924-80-2; Drug: 218924-84-6; Drug: 218924-87-9; Drug: 218924-94-8; Drug: 22663-55-4; Drug: 158555-09-0. chemical inhibition with designed inhibitors leads to reduced enzyme activity in vitro; | References: | 9822549 | |
| catalytic activity (GO:0003824) | decreased (PATO:0000468) | in vitro (MI:0492) | inferred from in-silico analysis (ECO:0000043) | Leishmania mexicana | 26942 | |
| Annotator: | aaronjr@u.washington.edu | Comment: | Drug: 17270-23-4; Drug: 21924-65-2; Drug: 26293-51-6; Drug: 30784-93-1; Drug: 35940-03-5; Drug: 37676-67-8; Drug: 41552-83-4; Drug: 55612-26-5; Drug: 57294-69-6; Drug: 97826-46-5; Drug: 103791-09-9; Drug: 218923-62-7; Drug: 218923-67-2; Drug: 218923-71-8; Drug: 218923-73-0; Drug: 218923-77-4; Drug: 218923-83-2; Drug: 218924-16-4; Drug: 218924-52-8; Drug: 218924-74-4; Drug: 218924-80-2; Drug: 218924-84-6; Drug: 218924-87-9; Drug: 218924-94-8; Drug: 22663-55-4; Drug: 158555-09-0. chemical inhibition with designed inhibitors leads to reduced enzyme activity in vitro; | References: | 9822549 | |
| catalytic activity (GO:0003824) | decreased (PATO:0000468) | in vitro (MI:0492) | inferred from specific protein inhibition (ECO:0000020) | Leishmania mexicana | 28592 | |
| Annotator: | aaronjr@u.washington.edu | Comment: | Drug: 17270-23-4; Drug: 21924-65-2; Drug: 26293-51-6; Drug: 30784-93-1; Drug: 35940-03-5; Drug: 37676-67-8; Drug: 41552-83-4; Drug: 55612-26-5; Drug: 57294-69-6; Drug: 97826-46-5; Drug: 103791-09-9; Drug: 218923-62-7; Drug: 218923-67-2; Drug: 218923-71-8; Drug: 218923-73-0; Drug: 218923-77-4; Drug: 218923-83-2; Drug: 218924-16-4; Drug: 218924-52-8; Drug: 218924-74-4; Drug: 218924-80-2; Drug: 218924-84-6; Drug: 218924-87-9; Drug: 218924-94-8; Drug: 22663-55-4; Drug: 158555-09-0. chemical inhibition with designed inhibitors leads to reduced enzyme activity in vitro; | References: | 9822549 | |
| catalytic activity (GO:0003824) | decreased (PATO:0000468) | in vitro (MI:0492) | inferred from specific protein inhibition (ECO:0000020) | Leishmania mexicana | 26942 | |
| Annotator: | aaronjr@u.washington.edu | Comment: | Drug: 17270-23-4; Drug: 21924-65-2; Drug: 26293-51-6; Drug: 30784-93-1; Drug: 35940-03-5; Drug: 37676-67-8; Drug: 41552-83-4; Drug: 55612-26-5; Drug: 57294-69-6; Drug: 97826-46-5; Drug: 103791-09-9; Drug: 218923-62-7; Drug: 218923-67-2; Drug: 218923-71-8; Drug: 218923-73-0; Drug: 218923-77-4; Drug: 218923-83-2; Drug: 218924-16-4; Drug: 218924-52-8; Drug: 218924-74-4; Drug: 218924-80-2; Drug: 218924-84-6; Drug: 218924-87-9; Drug: 218924-94-8; Drug: 22663-55-4; Drug: 158555-09-0. chemical inhibition with designed inhibitors leads to reduced enzyme activity in vitro; | References: | 9822549 | |
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
- Search by CAS
- ChEMBL: CHEMBL259188
- PubChem: 125347
Bibliographic References
2 literature references were collected for this gene.
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