Detailed information for compound 1051742
Basic information
Technical information
- Name: Unnamed compound
- MW: 643.494 | Formula: C20H23BrN10O6S2
-
H donors: 6
H acceptors: 10
LogP: -2.06
Rotable bonds: 7
Rule of 5 violations (Lipinski): 3 - SMILES: O[C@@H]1[C@@H](CSSC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2c(Br)nc3c2ncnc3N)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
- InChi: 1S/C20H23BrN10O6S2/c21-20-29-9-15(23)25-4-27-17(9)31(20)19-13(35)11(33)7(37-19)2-39-38-1-6-10(32)12(34)18(36-6)30-5-28-8-14(22)24-3-26-16(8)30/h3-7,10-13,18-19,32-35H,1-2H2,(H2,22,24,26)(H2,23,25,27)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
- InChiKey: GZSOOCRRNBOFFJ-INFSMZHSSA-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 |
|---|---|---|---|
| Mycobacterium tuberculosis | Inorganic polyphosphate/ATP-NAD kinase PpnK (poly(P)/ATP NAD kinase) | References | |
| Homo sapiens | NAD kinase | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
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 |
|---|---|---|---|---|
| Trichomonas vaginalis | poly(p)/ATP NAD kinase, putative | 0.0417 | 0.5076 | 1 |
| Giardia lamblia | Inorganic polyphosphate/ATP-NAD kinase, putative | 0.0417 | 0.5076 | 0.5 |
| Echinococcus multilocularis | NAD kinase | 0.0417 | 0.5076 | 1 |
| Plasmodium vivax | aspartyl proteinase, putative | 0.021 | 0 | 0.5 |
| Schistosoma mansoni | poly(p)/ATP NAD kinase | 0.0417 | 0.5076 | 0.5076 |
| Mycobacterium leprae | Inorganic polyphosphate/ATP-NAD kinase PpnK (Poly(P)/ATP NAD kinase) | 0.0383 | 0.4241 | 0.5 |
| Plasmodium falciparum | plasmepsin I | 0.021 | 0 | 0.5 |
| Plasmodium falciparum | plasmepsin VI | 0.021 | 0 | 0.5 |
| Echinococcus granulosus | NAD kinase | 0.0417 | 0.5076 | 1 |
| Toxoplasma gondii | aspartyl proteinase (eimepsin), putative | 0.021 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.021 | 0 | 0.5 |
| Mycobacterium ulcerans | inorganic polyphosphate/ATP-NAD kinase | 0.0417 | 0.5076 | 0.5 |
| Loa Loa (eye worm) | aspartic protease BmAsp-2 | 0.021 | 0 | 0.5 |
| Trichomonas vaginalis | poly(p)/ATP NAD kinase, putative | 0.0417 | 0.5076 | 1 |
| Toxoplasma gondii | aspartyl protease ASP1 | 0.021 | 0 | 0.5 |
| Plasmodium falciparum | plasmepsin II | 0.021 | 0 | 0.5 |
| Mycobacterium tuberculosis | Inorganic polyphosphate/ATP-NAD kinase PpnK (poly(P)/ATP NAD kinase) | 0.0383 | 0.4241 | 0.5 |
| Plasmodium vivax | plasmepsin IV, putative | 0.021 | 0 | 0.5 |
| Schistosoma mansoni | cathepsin D (A01 family) | 0.0618 | 1 | 1 |
| Plasmodium falciparum | plasmepsin IV | 0.021 | 0 | 0.5 |
| Treponema pallidum | hypothetical protein | 0.0417 | 0.5076 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 6 uM | Inhibition of human NAD kinase by modified HPLC based assay | ChEMBL. | 19596199 |
| IC50 (binding) | = 14 uM | Inhibition of Mycobacterium tuberculosis NAD kinase by modified HPLC based assay | ChEMBL. | 19596199 |
| Inhibition (binding) | Inhibition of human IMPDH1 at 100 uM | ChEMBL. | 19596199 | |
| Inhibition (binding) | Inhibition of human IMPDH2 at 100 uM | ChEMBL. | 19596199 |
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: CHEMBL560315
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.