Detailed information for compound 54034
Basic information
Technical information
- Name: Unnamed compound
- MW: 733.743 | Formula: C44H56BN3O6
-
H donors: 2
H acceptors: 3
LogP: 8.5
Rotable bonds: 16
Rule of 5 violations (Lipinski): 2 - SMILES: CCC(C(B1O[C@H]2[C@](O1)(C)C1CC(C2)C1(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1)(C)C
- InChi: 1S/C44H56BN3O6/c1-7-42(2,3)40(45-53-35-27-32-26-34(43(32,4)5)44(35,6)54-45)47-38(49)33-24-17-25-48(33)39(50)37(46-41(51)52-28-29-18-11-8-12-19-29)36(30-20-13-9-14-21-30)31-22-15-10-16-23-31/h8-16,18-23,32-37,40H,7,17,24-28H2,1-6H3,(H,46,51)(H,47,49)/t32?,33-,34?,35+,37-,40?,44-/m0/s1
- InChiKey: MERYTOPZZMIEFD-UCQJWODQSA-N
Network
Hover on a compound node to display the structore
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 |
| Bos taurus | Alpha-chymotrypsin | Starlite/ChEMBL | References |
| Bos taurus | Trypsin I | Starlite/ChEMBL | References |
| Homo sapiens | plasminogen | Starlite/ChEMBL | References |
| Homo sapiens | kallikrein 1 | Starlite/ChEMBL | References |
| Homo sapiens | cathepsin G | Starlite/ChEMBL | References |
| Homo sapiens | plasminogen activator, urokinase | Starlite/ChEMBL | References |
| Sus scrofa | Elastase 2A | Starlite/ChEMBL | References |
| Homo sapiens | coagulation factor II (thrombin) | 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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0155 | 0.7225 | 1 |
| Brugia malayi | Trypsin family protein | 0.0155 | 0.7225 | 1 |
| Trypanosoma brucei | dihydrofolate reductase-thymidylate synthase | 0.0183 | 1 | 0.5 |
| Mycobacterium ulcerans | thymidylate synthase | 0.013 | 0.4673 | 0.5 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0155 | 0.7225 | 1 |
| Mycobacterium leprae | PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) | 0.013 | 0.4673 | 0.5 |
| Onchocerca volvulus | 0.013 | 0.4673 | 0.6469 | |
| Onchocerca volvulus | 0.0106 | 0.232 | 0.3212 | |
| Echinococcus multilocularis | thymidylate synthase | 0.013 | 0.4673 | 1 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0155 | 0.7225 | 1 |
| Plasmodium falciparum | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0183 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0155 | 0.7225 | 1 |
| Onchocerca volvulus | 0.0155 | 0.7225 | 1 | |
| Plasmodium vivax | bifunctional dihydrofolate reductase-thymidylate synthase, putative | 0.0183 | 1 | 1 |
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0183 | 1 | 1 |
| Loa Loa (eye worm) | thymidylate synthase | 0.013 | 0.4673 | 0.6469 |
| Echinococcus granulosus | thymidylate synthase | 0.013 | 0.4673 | 1 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase | 0.0183 | 1 | 1 |
| Brugia malayi | thymidylate synthase | 0.013 | 0.4673 | 0.6469 |
| Mycobacterium tuberculosis | Probable thymidylate synthase ThyA (ts) (TSASE) | 0.013 | 0.4673 | 0.5 |
| Schistosoma mansoni | bifunctional dihydrofolate reductase-thymidylate synthase | 0.013 | 0.4673 | 0.6469 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| APTT (functional) | = 50 uM | Concentration of inhibitor required to produce a 2-fold prolongation in activated partial Thromboplastin time (APTT) in human plasma | ChEMBL. | 7739010 |
| Ki (binding) | = 0.028 nM | Binding affinity against alpha thrombin | ChEMBL. | 7739010 |
| Ki (binding) | = 0.028 nM | Binding affinity against alpha thrombin | ChEMBL. | 7739010 |
| Ki (binding) | = 0.034 nM | Binding affinity against gamma thrombin | ChEMBL. | 7739010 |
| Ki (binding) | = 0.034 nM | Binding affinity against gamma thrombin | ChEMBL. | 7739010 |
| Ki (binding) | = 0.56 nM | Binding affinity against Trypsin | ChEMBL. | 7739010 |
| Ki (binding) | = 0.56 nM | Binding affinity against Trypsin | ChEMBL. | 7739010 |
| Ki (binding) | = 2.89 nM | Binding affinity against Chymotrypsin | ChEMBL. | 7739010 |
| Ki (binding) | = 2.89 nM | Binding affinity against Chymotrypsin | ChEMBL. | 7739010 |
| Ki (binding) | = 17 nM | Binding affinity against plasmin | ChEMBL. | 7739010 |
| Ki (binding) | = 17 nM | Binding affinity against plasmin | ChEMBL. | 7739010 |
| Ki (binding) | = 44.1 nM | Binding affinity against cathepsin G | ChEMBL. | 7739010 |
| Ki (binding) | = 44.1 nM | Binding affinity against cathepsin G | ChEMBL. | 7739010 |
| Ki (binding) | = 59.1 nM | Binding affinity of the compound towards porcine pancreatic elastase | ChEMBL. | 7739010 |
| Ki (binding) | = 59.1 nM | Binding affinity of the compound towards porcine pancreatic elastase | ChEMBL. | 7739010 |
| Ki (binding) | > 63 nM | Binding affinity against kallikrein | ChEMBL. | 7739010 |
| Ki (binding) | > 63 nM | Binding affinity against Urokinase plasminogen activator | ChEMBL. | 7739010 |
| Ki (binding) | > 63 nM | Binding affinity against protein Ca | ChEMBL. | 7739010 |
| Ki (binding) | > 63 nM | Binding affinity against kallikrein | ChEMBL. | 7739010 |
| Ki (binding) | > 63 nM | Binding affinity against Urokinase plasminogen activator | ChEMBL. | 7739010 |
| Ki (binding) | = 71 nM | Binding affinity against Plasmin | ChEMBL. | 7739010 |
| Ki (binding) | = 71 nM | Binding affinity against Plasmin | ChEMBL. | 7739010 |
| Ki (binding) | = 82 nM | Binding affinity against thrombin | ChEMBL. | 7739010 |
| Ki (binding) | = 82 nM | Binding affinity against thrombin | ChEMBL. | 7739010 |
| TT (binding) | = 21 uM | Concentration of inhibitor required to produce a 2-fold prolongation in Thrombin time (TT) | ChEMBL. | 7739010 |
| TT (binding) | = 21 uM | Concentration of inhibitor required to produce a 2-fold prolongation in Thrombin time (TT) | ChEMBL. | 7739010 |
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: CHEMBL291261
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.