Detailed information for compound 153871
Basic information
Technical information
- TDR Targets ID: 153871
- Name: 1-cyano-3-(4-iodophenyl)-2-(2-methylbutan-2-y l)guanidine
- MW: 356.205 | Formula: C13H17IN4
-
H donors: 2
H acceptors: 1
LogP: 3.78
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: CCC(/N=C(/Nc1ccc(cc1)I)\NC#N)(C)C
- InChi: 1S/C13H17IN4/c1-4-13(2,3)18-12(16-9-15)17-11-7-5-10(14)6-8-11/h5-8H,4H2,1-3H3,(H2,16,17,18)
- InChiKey: PSCXSSQRAGJZST-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 1-cyano-2-(1,1-dimethylpropyl)-3-(4-iodophenyl)guanidine
- 2-tert-amyl-1-cyano-3-(4-iodophenyl)guanidine
- 3-cyano-1-(4-iodophenyl)-2-(2-methylbutan-2-yl)guanidine
- 3-cyano-2-(1,1-dimethylpropyl)-1-(4-iodophenyl)guanidine
- 2-tert-amyl-3-cyano-1-(4-iodophenyl)guanidine
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | potassium inwardly-rectifying channel, subfamily J, member 11 | Starlite/ChEMBL | References |
| Homo sapiens | ATP-binding cassette, sub-family C (CFTR/MRP), member 9 | 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 |
|---|---|---|---|---|
| Trypanosoma cruzi | hexokinase, putative | 0.0771 | 1 | 1 |
| Trypanosoma brucei | hexokinase | 0.0771 | 1 | 1 |
| Giardia lamblia | MRP-like ABC transporter | 0.0017 | 0.0051 | 1 |
| Echinococcus granulosus | hexokinase type 2 | 0.0771 | 1 | 1 |
| Brugia malayi | hexokinase type II | 0.0245 | 0.306 | 0.3024 |
| Leishmania major | hexokinase, putative | 0.0771 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0017 | 0.0049 | 0.0049 |
| Plasmodium falciparum | hexokinase | 0.0771 | 1 | 0.5 |
| Loa Loa (eye worm) | inward rectifying k channel family protein 1 | 0.0102 | 0.1171 | 0.1171 |
| Loa Loa (eye worm) | hexokinase | 0.0771 | 1 | 1 |
| Brugia malayi | Hexokinase family protein | 0.0239 | 0.2973 | 0.2937 |
| Entamoeba histolytica | hexokinase 2 | 0.0771 | 1 | 1 |
| Onchocerca volvulus | 0.0771 | 1 | 1 | |
| Echinococcus granulosus | hexokinase | 0.0771 | 1 | 1 |
| Echinococcus multilocularis | hexokinase | 0.0771 | 1 | 1 |
| Trypanosoma cruzi | hexokinase, putative | 0.0771 | 1 | 1 |
| Echinococcus multilocularis | hexokinase type 2 | 0.0771 | 1 | 1 |
| Schistosoma mansoni | hexokinase | 0.0771 | 1 | 1 |
| Toxoplasma gondii | hexokinase | 0.0771 | 1 | 1 |
| Trypanosoma brucei | hexokinase | 0.0771 | 1 | 1 |
| Treponema pallidum | hexokinase (hxk) | 0.0771 | 1 | 0.5 |
| Brugia malayi | Hexokinase family protein | 0.0484 | 0.6208 | 0.6189 |
| Toxoplasma gondii | hypothetical protein | 0.0102 | 0.1171 | 0.1126 |
| Loa Loa (eye worm) | hypothetical protein | 0.0017 | 0.0051 | 0.0051 |
| Entamoeba histolytica | hexokinase 1 | 0.0771 | 1 | 1 |
| Loa Loa (eye worm) | hexokinase | 0.0771 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0102 | 0.1171 | 0.1171 |
| Loa Loa (eye worm) | ABC transporter transmembrane region family protein | 0.0017 | 0.0051 | 0.0051 |
| Echinococcus granulosus | hexokinase | 0.0771 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0017 | 0.0051 | 0.0051 |
| Loa Loa (eye worm) | hypothetical protein | 0.0245 | 0.306 | 0.306 |
| Giardia lamblia | Multidrug resistance-associated protein 1 | 0.0017 | 0.0051 | 1 |
| Giardia lamblia | Multidrug resistance-associated protein 1 | 0.0017 | 0.0051 | 1 |
| Giardia lamblia | ABC transporter, putative | 0.0017 | 0.0051 | 1 |
| Echinococcus multilocularis | hexokinase | 0.0771 | 1 | 1 |
| Brugia malayi | Hexokinase family protein | 0.0771 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0102 | 0.1171 | 0.1171 |
| Plasmodium vivax | hexokinase, putative | 0.0771 | 1 | 0.5 |
| Trypanosoma brucei | hexokinase, putative | 0.0771 | 1 | 1 |
| Loa Loa (eye worm) | hexokinase | 0.0239 | 0.2973 | 0.2973 |
| Loa Loa (eye worm) | hypothetical protein | 0.0245 | 0.306 | 0.306 |
| Loa Loa (eye worm) | hexokinase type II | 0.0771 | 1 | 1 |
| Onchocerca volvulus | 0.0771 | 1 | 1 | |
| Leishmania major | hexokinase, putative | 0.0771 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0102 | 0.1171 | 0.1171 |
| Loa Loa (eye worm) | hypothetical protein | 0.0526 | 0.6765 | 0.6765 |
| Echinococcus multilocularis | hexokinase | 0.0771 | 1 | 1 |
| Echinococcus granulosus | hexokinase | 0.0771 | 1 | 1 |
| Onchocerca volvulus | 0.0771 | 1 | 1 | |
| Loa Loa (eye worm) | hexokinase | 0.0484 | 0.6208 | 0.6208 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC25 (functional) | = 140 nM | Effective concentration required to increase time to the onset of contracture (TTC) in globally ischemic rat hearts | ChEMBL. | 9464357 |
| Hill coefficient (binding) | = 0.76 | Hill Coefficient calculated by curve fitting of data to a single binding site model | ChEMBL. | 9464357 |
| Hill coefficient (binding) | = 0.76 | Hill Coefficient calculated by curve fitting of data to a single binding site model | ChEMBL. | 9464357 |
| IC50 (functional) | = 1.4 nM | Inhibitory concentration against methoxamine-induced contractions in rat aorta | ChEMBL. | 9464357 |
| Ki (binding) | = 74 nM | Binding affinity was determined by displacement of [3H]-P1075 from its binding sites in canine cardiac membranes | ChEMBL. | 9464357 |
| Ki (binding) | = 74 nM | Binding affinity was determined by displacement of [3H]-P1075 from its binding sites in canine cardiac membranes | ChEMBL. | 9464357 |
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: CHEMBL328308
- PubChem: 10021137
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.