Detailed information for compound 233268
Basic information
Technical information
- Name: Unnamed compound
- MW: 364.398 | Formula: C20H20N4O3
-
H donors: 3
H acceptors: 2
LogP: 2.13
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: NC(=N)Nc1ccc(cc1)C1CC(=C)OC(=O)C1NC(=O)c1ccccc1
- InChi: 1S/C20H20N4O3/c1-12-11-16(13-7-9-15(10-8-13)23-20(21)22)17(19(26)27-12)24-18(25)14-5-3-2-4-6-14/h2-10,16-17H,1,11H2,(H,24,25)(H4,21,22,23)
- InChiKey: DAGLKJZKVSWYJY-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 |
|---|---|---|---|
| Bos taurus | Alpha-chymotrypsin | Starlite/ChEMBL | References |
| Bos taurus | Trypsin I | Starlite/ChEMBL | References |
| Homo sapiens | plasminogen activator, urokinase | 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
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | farnesyl pyrophosphate synthase | 0.0236 | 0.9025 | 1 |
| Loa Loa (eye worm) | polyprenyl synthetase | 0.0236 | 0.9025 | 0.8867 |
| Plasmodium vivax | geranylgeranyl pyrophosphate synthase | 0.0236 | 0.9025 | 1 |
| Mycobacterium ulcerans | geranylgeranyl pyrophosphate synthase | 0.0236 | 0.9025 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0251 | 1 | 1 |
| Onchocerca volvulus | 0.0251 | 1 | 1 | |
| Giardia lamblia | Farnesyl diphosphate synthase | 0.0236 | 0.9025 | 0.5 |
| Trypanosoma cruzi | farnesyl pyrophosphate synthase, putative | 0.0236 | 0.9025 | 1 |
| Plasmodium falciparum | geranylgeranyl pyrophosphate synthase, putative | 0.0236 | 0.9025 | 1 |
| Trypanosoma cruzi | farnesyl pyrophosphate synthase | 0.0236 | 0.9025 | 1 |
| Mycobacterium tuberculosis | Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) | 0.0236 | 0.9025 | 1 |
| Trichomonas vaginalis | geranylgeranyl pyrophosphate synthase, putative | 0.0236 | 0.9025 | 0.5 |
| Schistosoma mansoni | farnesyl pyrophosphate synthase | 0.0236 | 0.9025 | 0.9025 |
| Echinococcus multilocularis | thymidylate synthase | 0.0114 | 0.14 | 0.1551 |
| Echinococcus granulosus | thymidylate synthase | 0.0114 | 0.14 | 0.1551 |
| Loa Loa (eye worm) | hypothetical protein | 0.0251 | 1 | 1 |
| Echinococcus granulosus | farnesyl pyrophosphate synthase | 0.0236 | 0.9025 | 1 |
| Leishmania major | farnesyl pyrophosphate synthase | 0.0236 | 0.9025 | 1 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0251 | 1 | 1 |
| Schistosoma mansoni | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0114 | 0.14 | 0.14 |
| Mycobacterium leprae | PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) | 0.0114 | 0.14 | 0.5 |
| Trypanosoma brucei | farnesyl pyrophosphate synthase | 0.0236 | 0.9025 | 1 |
| Mycobacterium ulcerans | geranylgeranyl pyrophosphate synthase | 0.0236 | 0.9025 | 1 |
| Brugia malayi | Polyprenyl synthetase family protein | 0.0236 | 0.9025 | 0.8867 |
| Toxoplasma gondii | polyprenyl synthetase superfamily protein | 0.0236 | 0.9025 | 1 |
| Onchocerca volvulus | 0.02 | 0.6784 | 0.626 | |
| Trichomonas vaginalis | geranylgeranyl pyrophosphate synthase, putative | 0.0236 | 0.9025 | 0.5 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0251 | 1 | 1 |
| Trichomonas vaginalis | geranylgeranyl diphosphate synthase, putative | 0.0236 | 0.9025 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ka (binding) | = 4.83 min-1 | Compound was tested for the rate constant of acylation against the enzyme plasmin | ChEMBL. | 1447734 |
| Ka (binding) | = 4.83 min-1 | Compound was tested for the rate constant of acylation against the enzyme plasmin | ChEMBL. | 1447734 |
| Ka (binding) | = 9.51 min-1 | Compound was tested for the rate constant of acylation against the enzyme thrombin | ChEMBL. | 1447734 |
| Ka (binding) | = 9.51 min-1 | Compound was tested for the rate constant of acylation against the enzyme thrombin | ChEMBL. | 1447734 |
| Ka (binding) | = 10.2 min-1 | Compound was tested for the rate constant of acylation against the enzyme trypsin | ChEMBL. | 1447734 |
| Ka (binding) | = 10.2 min-1 | Compound was tested for the rate constant of acylation against the enzyme trypsin | ChEMBL. | 1447734 |
| Kd (binding) | min-1 | Compound was tested for the rate constant of deacylation against alpha-chymotrypsin; kd was too fast to measure | ChEMBL. | 1447734 |
| Kd (binding) | fast 0 min-1 | Compound was tested for the rate constant of deacylation against alpha-chymotrypsin; kd was too fast to measure | ChEMBL. | 1447734 |
| Kd (binding) | = 0.002 min-1 | Compound was tested for the rate constant of deacylation against Urokinase-type plasminogen activator | ChEMBL. | 1447734 |
| Kd (binding) | = 0.002 min-1 | Compound was tested for the rate constant of deacylation against Urokinase-type plasminogen activator | ChEMBL. | 1447734 |
| Kd (binding) | = 0.015 min-1 | Compound was tested for the rate constant of deacylation against the enzyme trypsin | ChEMBL. | 1447734 |
| Kd (binding) | = 0.015 min-1 | Compound was tested for the rate constant of deacylation against the enzyme trypsin | ChEMBL. | 1447734 |
| Ki (binding) | = 0.46 uM | Compound was tested for its binding affinity against the enzyme alpha-chymotrypsin | ChEMBL. | 1447734 |
| Ki (binding) | = 0.46 uM | Compound was tested for its binding affinity against the enzyme alpha-chymotrypsin | ChEMBL. | 1447734 |
| Ki (binding) | = 6 uM | Compound was tested for its binding affinity against the enzyme Urokinase-type plasminogen activator | ChEMBL. | 1447734 |
| Ki (binding) | = 6 uM | Compound was tested for its binding affinity against the enzyme Urokinase-type plasminogen activator | ChEMBL. | 1447734 |
| Ki (binding) | = 10 uM | Compound was tested for its binding affinity against the enzyme trypsin | ChEMBL. | 1447734 |
| Ki (binding) | = 10 uM | Compound was tested for its binding affinity against the enzyme trypsin | ChEMBL. | 1447734 |
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: CHEMBL134927
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.