Detailed information for compound 337149
Basic information
Technical information
- TDR Targets ID: 337149
- Name: (2R)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylam ino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hy droxyphosphoryl]amino]propanoic acid
- MW: 437.39 | Formula: C17H24N7O5P
-
H donors: 5
H acceptors: 7
LogP: 0.02
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: Nc1nc(NC2CC2)c2c(n1)n(cn2)[C@H]1C=C[C@H](C1)COP(=O)(N[C@@H](C(=O)O)C)O
- InChi: 1S/C17H24N7O5P/c1-9(16(25)26)23-30(27,28)29-7-10-2-5-12(6-10)24-8-19-13-14(20-11-3-4-11)21-17(18)22-15(13)24/h2,5,8-12H,3-4,6-7H2,1H3,(H,25,26)(H2,23,27,28)(H3,18,20,21,22)/t9-,10-,12+/m1/s1
- InChiKey: RBWKRPXNZCXHHH-FOGDFJRCSA-N
Network
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Synonyms
- (2R)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxy-phosphoryl]amino]propanoic acid
- (2R)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9-purinyl]-1-cyclopent-2-enyl]methoxy-hydroxyphosphoryl]amino]propanoic acid
- (2R)-2-[[[(1S,4R)-4-[2-azanyl-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxy-phosphoryl]amino]propanoic acid
- (2R)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-hydroxy-phosphoryl]amino]propionic acid
- (2R)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-1-cyclopent-2-enyl]methoxy-hydroxyphosphoryl]amino]propanoic acid
- (2R)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-1-cyclopent-2-enyl]methoxy-hydroxy-phosphoryl]amino]propanoic acid
- (2R)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-1-cyclopent-2-enyl]methoxy-hydroxy-phosphoryl]amino]propionic acid
- N-[({(1S,4R)-4-[2-Amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methoxy)(hydroxy)phosphoryl]-D-alanine
- AIDS-190227
- AIDS190227
- Cf1595
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | carbonic anhydrase 3 | 0.0163 | 1 | 1 |
| Brugia malayi | Eukaryotic-type carbonic anhydrase family protein | 0.006 | 0.0867 | 0.0867 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0133 | 0.7368 | 0.7368 |
| Plasmodium vivax | ataxin-2 like protein, putative | 0.0051 | 0 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0133 | 0.7368 | 0.7118 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0133 | 0.7368 | 0.7118 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.0867 | 0.0867 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0133 | 0.7368 | 0.7368 |
| Echinococcus granulosus | carbonic anhydrase II | 0.0163 | 1 | 1 |
| Brugia malayi | Eukaryotic-type carbonic anhydrase family protein | 0.006 | 0.0867 | 0.0867 |
| Plasmodium falciparum | carbonic anhydrase | 0.006 | 0.0867 | 1 |
| Schistosoma mansoni | carbonic anhydrase II (carbonate dehydratase II) | 0.0163 | 1 | 1 |
| Brugia malayi | Putative carbonic anhydrase 5 precursor | 0.0163 | 1 | 1 |
| Echinococcus granulosus | tar DNA binding protein | 0.0133 | 0.7368 | 0.7118 |
| Echinococcus multilocularis | carbonic anhydrase II | 0.0163 | 1 | 1 |
| Trypanosoma cruzi | carbonic anhydrase-like protein, putative | 0.0163 | 1 | 1 |
| Loa Loa (eye worm) | eukaryotic-type carbonic anhydrase | 0.006 | 0.0867 | 0.0867 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0133 | 0.7368 | 0.7118 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.0867 | 0.0867 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0133 | 0.7368 | 0.7368 |
| Trypanosoma brucei | carbonic anhydrase-like protein | 0.0163 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0133 | 0.7368 | 0.7118 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0133 | 0.7368 | 0.7118 |
| Brugia malayi | TAR-binding protein | 0.0133 | 0.7368 | 0.7368 |
| Loa Loa (eye worm) | eukaryotic-type carbonic anhydrase | 0.0163 | 1 | 1 |
| Loa Loa (eye worm) | RNA binding protein | 0.0133 | 0.7368 | 0.7368 |
| Brugia malayi | Eukaryotic-type carbonic anhydrase family protein | 0.006 | 0.0867 | 0.0867 |
| Toxoplasma gondii | hypothetical protein | 0.006 | 0.0867 | 1 |
| Brugia malayi | RNA binding protein | 0.0133 | 0.7368 | 0.7368 |
| Brugia malayi | Carbonic anhydrase like protein 2 precursor | 0.006 | 0.0867 | 0.0867 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.0867 | 0.0867 |
| Leishmania major | carbonic anhydrase-like protein | 0.0163 | 1 | 1 |
| Schistosoma mansoni | carbonic anhydrase II (carbonate dehydratase II) | 0.0163 | 1 | 1 |
| Brugia malayi | Carbonic anhydrase like protein 2 precursor | 0.006 | 0.0867 | 0.0867 |
| Trypanosoma cruzi | carbonic anhydrase-like protein, putative | 0.0163 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0133 | 0.7368 | 0.7118 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AUC (ADMET) | = 2.6 uM*h | Area under the plasma concentration-time curve of the compound was determined in monkey after per oral dosage | ChEMBL. | 15887959 |
| AUC (ADMET) | = 9.2 uM*h | Area under the plasma concentration-time curve of the compound was determined in monkey after intravenous dosage | ChEMBL. | 15887959 |
| CC50 (functional) | = 2.1 uM | Cytostatic concentration required to inhibit MT-4 cell proliferation | ChEMBL. | 15887959 |
| CC50 (functional) | = 2.1 uM | Cytostatic concentration required to inhibit MT-4 cell proliferation | ChEMBL. | 15887959 |
| CC50 (functional) | = 8.6 uM | Cytostatic concentration required to inhibit CEM cell proliferation | ChEMBL. | 15887959 |
| CC50 (functional) | = 8.6 uM | Cytostatic concentration required to inhibit CEM cell proliferation | ChEMBL. | 15887959 |
| CC50 (functional) | = 11 uM | Cytostatic concentration required to inhibit Hep G2 cell proliferation | ChEMBL. | 15887959 |
| CC50 (functional) | = 11 uM | Cytostatic concentration required to inhibit Hep G2 cell proliferation | ChEMBL. | 15887959 |
| CL (ADMET) | NA 0 l hr-1 kg-1 | Total plasma clearance of the compound was determined in monkey after intravenous dosage; (n=3); NA = not applicable | ChEMBL. | 15887959 |
| Cmax (ADMET) | = 1.8 hr | Maximum concentration of the compound was observed in monkey after oral dosage | ChEMBL. | 15887959 |
| EC50 (functional) | = 1.2 uM | Effective concentration of the compound against human immunodeficiency virus type 1 in CEM cells | ChEMBL. | 15887959 |
| EC50 (functional) | = 3.4 uM | Effective concentration of the compound against human immunodeficiency virus type 2 in MT-4 cells | ChEMBL. | 15887959 |
| EC50 (functional) | = 5 uM | Effective concentration of the compound against HBV in Hep G2.2.15 cells | ChEMBL. | 15887959 |
| EC50 (functional) | = 6.6 uM | Effective concentration of the compound against human immunodeficiency virus type 1 in MT-4 cells | ChEMBL. | 15887959 |
| T max (ADMET) | = 1.3 hr | Time of maximum concentration of the compound was observed in monkey after oral dosage | ChEMBL. | 15887959 |
| T1/2 (ADMET) | NA 0 hr | Terminal elimination half-life of the compound was determined in monkey after intravenous dosage; NA = not applicable | ChEMBL. | 15887959 |
| T1/2 app (ADMET) | = 0.8 hr | Appearent half life value of the compound was determined in monkey after oral dosage | ChEMBL. | 15887959 |
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: CHEMBL191973
- PubChem: 514352
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.