Detailed information for compound 41622
Basic information
Technical information
- Name: Unnamed compound
- MW: 260.292 | Formula: C13H16N4O2
-
H donors: 4
H acceptors: 4
LogP: -0.34
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: OCc1cc(cc(c1)CO)Cc1cnc(nc1N)N
- InChi: 1S/C13H16N4O2/c14-12-11(5-16-13(15)17-12)4-8-1-9(6-18)3-10(2-8)7-19/h1-3,5,18-19H,4,6-7H2,(H4,14,15,16,17)
- InChiKey: LDJJOBOSGIJBCF-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 |
|---|---|---|---|
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | Curated by TDR Targets | References |
| Salmonella enterica subsp. enterica serovar Typhi | Dihydrofolate reductase | Starlite/ChEMBL | References |
| Escherichia coli | Dihydrofolate reductase | Starlite/ChEMBL | References |
| Lactobacillus casei | Dihydrofolate reductase | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (binding) | = 6.31 | Inhibitory activity against dihydrofolate reductase | ChEMBL. | 11495588 |
| Activity (binding) | = 6.31 | Activity against dihydrofolate reductase of Escherichia coli strain MB 1428 | ChEMBL. | 1507206 |
| Activity (binding) | = 5.16 % | Binding affinity for dihydrofolate reductase from Lactobacillus casei | ChEMBL. | 9379435 |
| Activity (binding) | = 5.16 % | Binding affinity for dihydrofolate reductase from Lactobacillus casei | ChEMBL. | 9379435 |
| clogP | = -0.485 | Calculated partition coefficient (clogP) | ChEMBL. | 8941396 |
| IC50 (binding) | = 5.83 | Compound was tested for inhibition of E. coli Dihydrofolate reductase. | ChEMBL. | 8941396 |
| Ki (binding) | = 3.23 | Inhibitory activity against chicken liver dihydrofolate reductase | ChEMBL. | 2502631 |
| Ki (binding) | = 5.73 | Inhibitory activity against Lactobacillus casei dihydrofolate reductase | ChEMBL. | 2502631 |
| Ki (binding) | = 6.31 | Inhibitory activity against E. coli dihydrofolate reductase | ChEMBL. | 1899453 |
| Ki (binding) | = 6.31 | Inhibition constant against binding of E. coli dihydrofolate reductase | ChEMBL. | 3290487 |
| Log (binding) | = 5.83 1/IC50 | Compound was tested for inhibition of E. coli Dihydrofolate reductase. | ChEMBL. | 8941396 |
| Log (binding) | = 6.31 1/Ki | Inhibitory activity against E. coli dihydrofolate reductase | ChEMBL. | 1899453 |
| Log 1/C (binding) | = 3.23 | Inhibition of chicken liver dihydrofolate reductase | ChEMBL. | 3701780 |
| Log 1/C (functional) | = 2.49 | Inhibitory activity against murine tumor cells (L5178Y/R) | ChEMBL. | 7086836 |
| Log 1/C (binding) | = 3.23 | Inhibition of chicken liver dihydrofolate reductase | ChEMBL. | 3701780 |
| Log 1/C (functional) | = 3.79 | Inhibitory activity against murine tumor cells (L5178Y/S) | ChEMBL. | 7086836 |
| Log 1/C (binding) | = 5.31 | Inhibition of dihydrofolate reductase (DHFR) from E. coli. | ChEMBL. | 3882967 |
| Log 1/Ki (binding) | = 3.23 | Inhibitory activity against chicken liver dihydrofolate reductase | ChEMBL. | 2502631 |
| Log 1/Ki (binding) | = 5.73 | Inhibitory activity against Lactobacillus casei dihydrofolate reductase | ChEMBL. | 2502631 |
| Log 1/Ki app (binding) | = 3.23 | Inhibitory activity against chicken dihydrofolate reductase at pH 7.2. | ChEMBL. | 7069722 |
| Log 1/Ki app (binding) | = 4.3 | Inhibitory activity against bovine liver dihydrofolate reductase at pH 7.2. | ChEMBL. | 7069722 |
| Log 1/Ki app (binding) | = 4.3 | Inhibition of dihydrofolate reductase from bovine liver | ChEMBL. | 7017146 |
| Log 1/Ki app (binding) | = 5.73 | Inhibitory activity against dihydrofolate reductase (DHFR) from Lactobacillus casei (expressed as log 1/Kiapp) | ChEMBL. | 6809941 |
| Log 1/Ki app (binding) | = 3.23 | Inhibitory activity against chicken dihydrofolate reductase at pH 7.2. | ChEMBL. | 7069722 |
| Log 1/Ki app (binding) | = 4.3 | Inhibition of dihydrofolate reductase from bovine liver | ChEMBL. | 7017146 |
| Log 1/Ki app (binding) | = 4.3 | Inhibitory activity against bovine liver dihydrofolate reductase at pH 7.2. | ChEMBL. | 7069722 |
| Log 1/Ki app (binding) | = 5.31 | Compound is evaluated for the inhibition of dihydrofolate reductase from Escherichia coli | ChEMBL. | 7017146 |
| Log 1/Ki app (binding) | = 5.73 | Inhibitory activity against dihydrofolate reductase (DHFR) from Lactobacillus casei (expressed as log 1/Kiapp) | ChEMBL. | 6809941 |
| Log 1/Ki app (binding) | = 6.31 | Apparent inhibitory (log 1/Ki) activity against Escherichia coli dihydrofolate reductase | ChEMBL. | 3276891 |
| Log 1/Ki app (binding) | = 6.31 | Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli (expressed as log 1/Kiapp) | ChEMBL. | 6809941 |
| Log Ki (binding) | = 6.31 | Inhibition constant against binding of E. coli dihydrofolate reductase | ChEMBL. | 3290487 |
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: CHEMBL31619
Bibliographic References
14 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.