Detailed information for compound 163138
Basic information
Technical information
- Name: Unnamed compound
- MW: 553.631 | Formula: C30H27N5O4S
-
H donors: 3
H acceptors: 4
LogP: 3
Rotable bonds: 8
Rule of 5 violations (Lipinski): 2 - SMILES: O=C([C@@H]1Cc2ccccc2CN1C(=O)c1cccc(c1)C(=N)N)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N
- InChi: 1S/C30H27N5O4S/c31-28(32)21-8-5-9-22(16-21)30(37)35-18-23-7-2-1-6-20(23)17-26(35)29(36)34-24-14-12-19(13-15-24)25-10-3-4-11-27(25)40(33,38)39/h1-16,26H,17-18H2,(H3,31,32)(H,34,36)(H2,33,38,39)/t26-/m0/s1
- InChiKey: GFNNYWHGGRIURL-SANMLTNESA-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 |
|---|---|---|---|
| Homo sapiens | coagulation factor II (thrombin) | Starlite/ChEMBL | References |
| Homo sapiens | protease, serine, 1 (trypsin 1) | Starlite/ChEMBL | References |
| Homo sapiens | coagulation factor X | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | Trypsin family protein | protease, serine, 1 (trypsin 1) | 247 aa | 287 aa | 21.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.012 | 0.9598 | 0.9578 |
| Giardia lamblia | Beta tubulin | 0.0028 | 0.047 | 0.5 |
| Leishmania major | beta tubulin | 0.0028 | 0.047 | 0.047 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.012 | 0.9598 | 0.9578 |
| Leishmania major | beta tubulin | 0.0028 | 0.047 | 0.047 |
| Leishmania major | beta tubulin | 0.0028 | 0.047 | 0.047 |
| Leishmania major | beta tubulin | 0.0028 | 0.047 | 0.047 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.0028 | 0.047 | 0.047 |
| Onchocerca volvulus | 0.012 | 0.9598 | 1 | |
| Toxoplasma gondii | ubiquitin-conjugating enzyme subfamily protein | 0.0124 | 1 | 1 |
| Echinococcus granulosus | tubulin beta 1 chain | 0.0028 | 0.047 | 0.047 |
| Giardia lamblia | Beta tubulin | 0.0028 | 0.047 | 0.5 |
| Echinococcus multilocularis | tubulin, beta 4A class IVa | 0.0028 | 0.047 | 0.047 |
| Echinococcus granulosus | beta tubulin | 0.0028 | 0.047 | 0.047 |
| Trypanosoma brucei | ubiquitin-protein ligase, putative | 0.0124 | 1 | 1 |
| Trichomonas vaginalis | ubiquitin-conjugating enzyme E2, putative | 0.0124 | 1 | 1 |
| Trichomonas vaginalis | ubiquitin-conjugating enzyme E2, putative | 0.0124 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.012 | 0.9598 | 0.9578 |
| Echinococcus granulosus | ubiquitin conjugating enzyme E2 N | 0.0124 | 1 | 1 |
| Leishmania major | ubiquitin-conjugating enzyme e2, putative | 0.0124 | 1 | 1 |
| Loa Loa (eye worm) | ubiquitin conjugating enzyme protein 13 | 0.0124 | 1 | 1 |
| Giardia lamblia | Beta tubulin | 0.0028 | 0.047 | 0.5 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.0028 | 0.047 | 0.047 |
| Echinococcus multilocularis | tubulin subunit beta | 0.0028 | 0.047 | 0.047 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.0028 | 0.047 | 0.047 |
| Trypanosoma cruzi | ubiquitin-conjugating enzyme E2, putative | 0.0124 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0028 | 0.047 | 0.047 |
| Leishmania major | beta tubulin | 0.0028 | 0.047 | 0.047 |
| Echinococcus granulosus | beta tubulin | 0.0028 | 0.047 | 0.047 |
| Leishmania major | beta tubulin | 0.0028 | 0.047 | 0.047 |
| Leishmania major | beta tubulin | 0.0028 | 0.047 | 0.047 |
| Plasmodium vivax | ubiquitin-conjugating enzyme E2 N, putative | 0.0124 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0028 | 0.047 | 0.047 |
| Leishmania major | beta tubulin | 0.0028 | 0.047 | 0.047 |
| Echinococcus multilocularis | ubiquitin conjugating enzyme E2 N | 0.0124 | 1 | 1 |
| Leishmania major | beta tubulin | 0.0028 | 0.047 | 0.047 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.0028 | 0.047 | 0.047 |
| Leishmania major | beta tubulin | 0.0028 | 0.047 | 0.047 |
| Leishmania major | beta tubulin | 0.0028 | 0.047 | 0.047 |
| Leishmania major | beta tubulin | 0.0028 | 0.047 | 0.047 |
| Echinococcus multilocularis | tubulin beta 1 chain | 0.0028 | 0.047 | 0.047 |
| Entamoeba histolytica | ubiquitin-conjugating enzyme family protein | 0.0124 | 1 | 1 |
| Brugia malayi | ubiquitin conjugating enzyme protein 13 | 0.0124 | 1 | 1 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.0028 | 0.047 | 0.047 |
| Leishmania major | beta tubulin | 0.0028 | 0.047 | 0.047 |
| Leishmania major | beta tubulin | 0.0028 | 0.047 | 0.047 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.0028 | 0.047 | 0.047 |
| Echinococcus multilocularis | beta tubulin | 0.0028 | 0.047 | 0.047 |
| Leishmania major | beta tubulin | 0.0028 | 0.047 | 0.047 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.0028 | 0.047 | 0.047 |
| Trypanosoma cruzi | ubiquitin-conjugating enzyme E2, putative | 0.0124 | 1 | 1 |
| Plasmodium falciparum | ubiquitin-conjugating enzyme E2 N, putative | 0.0124 | 1 | 1 |
| Brugia malayi | Trypsin family protein | 0.012 | 0.9598 | 0.9578 |
| Echinococcus multilocularis | beta tubulin | 0.0028 | 0.047 | 0.047 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.0028 | 0.047 | 0.047 |
| Echinococcus granulosus | Tubulin beta 2C chain | 0.0028 | 0.047 | 0.047 |
| Loa Loa (eye worm) | ubiquitin conjugating enzyme protein 13 | 0.0124 | 1 | 1 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.012 | 0.9598 | 0.9578 |
| Leishmania major | beta tubulin | 0.0028 | 0.047 | 0.047 |
| Schistosoma mansoni | ubiquitin conjugating enzyme 13 | 0.0124 | 1 | 1 |
| Echinococcus granulosus | tubulin subunit beta | 0.0028 | 0.047 | 0.047 |
| Echinococcus multilocularis | Tubulin beta 2C chain | 0.0028 | 0.047 | 0.047 |
| Echinococcus granulosus | tubulin beta 4A class IVa | 0.0028 | 0.047 | 0.047 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| F (ADMET) | < 5 | Oral bioavailability in rat | ChEMBL. | 11677132 |
| IC50 (binding) | = 0.003 uM | In vitro inhibition of human coagulation factor Xa. | ChEMBL. | 11677132 |
| IC50 (binding) | = 0.003 uM | In vitro inhibition of human coagulation factor Xa. | ChEMBL. | 11677132 |
| IC50 (binding) | = 2.15 uM | In vitro inhibition of human trypsin. | ChEMBL. | 11677132 |
| IC50 (binding) | = 2.15 uM | In vitro inhibition of human trypsin. | ChEMBL. | 11677132 |
| IC50 (binding) | > 10 uM | In vitro inhibition of human thrombin. | ChEMBL. | 11677132 |
| IC50 (binding) | > 10 uM | In vitro inhibition of human thrombin. | ChEMBL. | 11677132 |
| IC50 (binding) | = 73 uM | Inhibitory activity of the compound against activated protein C (APC) | ChEMBL. | 11677132 |
| IC50 (binding) | = 73 uM | Inhibitory activity of the compound against activated protein C (APC) | ChEMBL. | 11677132 |
| IC50 (binding) | = 77.9 uM | Inhibitory activity of the compound against plasmin | ChEMBL. | 11677132 |
| IC50 (binding) | = 77.9 uM | Inhibitory activity of the compound against plasmin | ChEMBL. | 11677132 |
| IC50 (binding) | = 180 uM | Inhibitory activity of the compound against Tissue plasminogen activator | ChEMBL. | 11677132 |
| IC50 (binding) | = 180 uM | Inhibitory activity of the compound against Tissue plasminogen activator | ChEMBL. | 11677132 |
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: CHEMBL98858
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.