Detailed information for compound 208087
Basic information
Technical information
- Name: Unnamed compound
- MW: 375.344 | Formula: C17H13N9O2
-
H donors: 2
H acceptors: 6
LogP: 0.67
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(Nc1nc2nn(cc2c2n1nc(n2)c1ccco1)C)Nc1ccncc1
- InChi: 1S/C17H13N9O2/c1-25-9-11-13(23-25)21-16(22-17(27)19-10-4-6-18-7-5-10)26-15(11)20-14(24-26)12-3-2-8-28-12/h2-9H,1H3,(H2,18,19,21,22,23,27)
- InChiKey: KHRCLUNNZRRZTF-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 | adenosine A3 receptor | Starlite/ChEMBL | References |
| Homo sapiens | adenosine A2a receptor | Starlite/ChEMBL | References |
| Homo sapiens | adenosine A1 receptor | Starlite/ChEMBL | References |
| Homo sapiens | adenosine A2b receptor | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | follicle stimulating hormone receptor | adenosine A2a receptor | 412 aa | 336 aa | 22.3 % |
| Brugia malayi | hypothetical protein | adenosine A1 receptor | 326 aa | 305 aa | 21.0 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | choline O acetyltransferase | 0.0329 | 0.5 | 0.5 |
| Loa Loa (eye worm) | choline O-acetyltransferase | 0.0329 | 0.5 | 0.5 |
| Schistosoma mansoni | choline o-acyltransferase | 0.0329 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0329 | 0.5 | 0.5 |
| Brugia malayi | Choline O-acetyltransferase | 0.0329 | 0.5 | 0.5 |
| Echinococcus multilocularis | choline O acetyltransferase | 0.0329 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 0.7 nM | Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as blockade of Cl-IB-MECA-mediated inhibition of forskolin-stimulated [3H]cAMP accumulation by scintillation counter | ChEMBL. | 22468757 |
| IC50 (functional) | > 1000 nM | Inhibition of NECA-stimulated cAMP accumulation in CHO cells expressing human adenosine A2B receptor | ChEMBL. | 16509587 |
| IC50 (functional) | > 1000 nM | Inhibition of NECA-stimulated cAMP accumulation in CHO cells expressing human adenosine A2B receptor | ChEMBL. | 16509587 |
| Inhibition (functional) | = 20 % | Inhibition of NECA-stimulated cAMP accumulation in CHO cells expressing human adenosine A2B receptor at 1 uM | ChEMBL. | 16509587 |
| Inhibition (functional) | = 20 % | Inhibition of NECA-stimulated cAMP accumulation in CHO cells expressing human adenosine A2B receptor at 1 uM | ChEMBL. | 16509587 |
| Ki (binding) | = 0.01 nM | Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counter | ChEMBL. | 22468757 |
| Ki (binding) | = 0.04 nM | Displacement of [3H]-MRE 3008-F20 from Human Adenosine A3 receptor expressed in HEK-293 cells | ChEMBL. | 12166930 |
| Ki (binding) | = 0.04 nM | Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells | ChEMBL. | 16821770 |
| Ki (binding) | = 0.04 nM | Displacement of [3H]-MRE 3008-F20 from Human Adenosine A3 receptor expressed in HEK-293 cells | ChEMBL. | 12166930 |
| Ki (binding) | = 0.04 nM | Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells | ChEMBL. | 16821770 |
| Ki (binding) | = 0.04 nM | Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins by liquid scintillation counting | ChEMBL. | 22204739 |
| Ki (binding) | = 0.046 nM | Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in HEK293 cells | ChEMBL. | 16509587 |
| Ki (binding) | = 0.046 nM | Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in HEK293 cells | ChEMBL. | 16509587 |
| Ki (binding) | = 60 nM | Displacement of [3H]-ZM 241385 from Human Adenosine A2a receptor expressed in HEK-293 cells | ChEMBL. | 12166930 |
| Ki (binding) | = 60 nM | Displacement of [3H]-ZM 241385 from Human Adenosine A2a receptor expressed in HEK-293 cells | ChEMBL. | 12166930 |
| Ki (binding) | = 60 nM | Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CHO cells after 60 mins by liquid scintillation counting | ChEMBL. | 22204739 |
| Ki (binding) | = 65 nM | Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells | ChEMBL. | 16509587 |
| Ki (binding) | = 65 nM | Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells | ChEMBL. | 16509587 |
| Ki (binding) | = 100 nM | Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in CHO cells after 60 mins by gamma counter | ChEMBL. | 22468757 |
| Ki (binding) | = 200 nM | Displacement of [3H]-DPCPX from Human Adenosine A2B receptor expressed in HEK-293 cells | ChEMBL. | 12166930 |
| Ki (binding) | = 200 nM | Displacement of [3H]-DPCPX from Human Adenosine A2B receptor expressed in HEK-293 cells | ChEMBL. | 12166930 |
| Ki (binding) | = 200 nM | Displacement of [3H]-DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins | ChEMBL. | 22204739 |
| Ki (binding) | = 250 nM | Displacement of [3H]-DPCPX from Human Adenosine A1 receptor expressed in CHO cells | ChEMBL. | 12166930 |
| Ki (binding) | = 250 nM | Displacement of [3H]-DPCPX from Human Adenosine A1 receptor expressed in CHO cells | ChEMBL. | 12166930 |
| Ki (binding) | = 250 nM | Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cells after 120 mins by liquid scintillation counting | ChEMBL. | 22204739 |
| Ki (binding) | = 260 nM | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells | ChEMBL. | 16509587 |
| Ki (binding) | = 260 nM | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells | ChEMBL. | 16509587 |
| Ki (binding) | = 350 nM | Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter | ChEMBL. | 22468757 |
| Ratio Ki (binding) | = 1413 | Selectivity for human adenosine A3 over human adenosine A2A receptor | ChEMBL. | 16509587 |
| Ratio Ki (binding) | = 5650 | Selectivity for human adenosine A3 over human adenosine A1 receptor | ChEMBL. | 16509587 |
| Rm (binding) | = 3.06 | The hydrophobicity of the compound was measured in reverse-phase TLC experiments and reported as Rm values; Rm = log(1/Rf - 1) | ChEMBL. | 12166930 |
| Selectivity (binding) | = 1500 | Selectivity as ratio of Ki for human adenosine A2A and A3 receptors | ChEMBL. | 12166930 |
| Selectivity (binding) | = 5000 | Selectivity as ratio of Ki for human A2b and A3 receptors | ChEMBL. | 12166930 |
| Selectivity (binding) | = 6250 | Selectivity as ratio of Ki for human adenosine A1 and A3 receptors | ChEMBL. | 12166930 |
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: CHEMBL332091
- PubChem: 9887859
Bibliographic References
5 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.