Detailed information for compound 2100318
Basic information
Technical information
- Name: Unnamed compound
- MW: 571.69 | Formula: C31H33N5O4S
-
H donors: 4
H acceptors: 5
LogP: 3.81
Rotable bonds: 4
Rule of 5 violations (Lipinski): 2 - SMILES: O=C1CCCc2ccc(cc2)[C@H](C(=O)NCc2cc(N1)ccc2S(=O)(=O)C(C)C)Nc1ccc2c(c1)ccnc2N
- InChi: 1S/C31H33N5O4S/c1-19(2)41(39,40)27-13-11-24-17-23(27)18-34-31(38)29(21-8-6-20(7-9-21)4-3-5-28(37)35-24)36-25-10-12-26-22(16-25)14-15-33-30(26)32/h6-17,19,29,36H,3-5,18H2,1-2H3,(H2,32,33)(H,34,38)(H,35,37)/t29-/m1/s1
- InChiKey: WZPQELXAUSQFQX-GDLZYMKVSA-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 VII (serum prothrombin conversion accelerator) | References | |
| Homo sapiens | protease, serine, 2 (trypsin 2) | References | |
| Homo sapiens | Coagulation factor VII/tissue factor | Starlite/ChEMBL | References |
| Homo sapiens | kallikrein B, plasma (Fletcher factor) 1 | Starlite/ChEMBL | References |
| Homo sapiens | protease, serine, 1 (trypsin 1) | References | |
| Homo sapiens | coagulation factor II (thrombin) | Starlite/ChEMBL | References |
| Homo sapiens | kallikrein 1 | Starlite/ChEMBL | References |
| Homo sapiens | coagulation factor X | Starlite/ChEMBL | References |
| Homo sapiens | protein C (inactivator of coagulation factors Va and VIIIa) | Starlite/ChEMBL | References |
| Homo sapiens | coagulation factor III (thromboplastin, tissue factor) | References | |
| Homo sapiens | protease, serine, 3 | 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 |
|---|---|---|---|---|---|
| Schistosoma mansoni | cercarial elastase (S01 family) | protease, serine, 2 (trypsin 2) | 247 aa | 240 aa | 25.8 % |
| Brugia malayi | Trypsin family protein | protease, serine, 1 (trypsin 1) | 247 aa | 287 aa | 21.6 % |
| Echinococcus granulosus | glycoprotein Antigen 5 | coagulation factor VII (serum prothrombin conversion accelerator) | 466 aa | 384 aa | 23.7 % |
| Schistosoma mansoni | cercarial elastase (S01 family) | protease, serine, 3 | 261 aa | 234 aa | 25.2 % |
| Brugia malayi | Trypsin family protein | kallikrein 1 | 262 aa | 247 aa | 22.7 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | enteropeptidase | 0.0096 | 0 | 0.5 |
| Echinococcus granulosus | glycoprotein Antigen 5 | 0.0096 | 0 | 0.5 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0369 | 1 | 1 |
| Echinococcus granulosus | Mastin | 0.0096 | 0 | 0.5 |
| Echinococcus multilocularis | glycoprotein Antigen 5 | 0.0096 | 0 | 0.5 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0369 | 1 | 1 |
| Onchocerca volvulus | 0.0319 | 0.8163 | 0.7669 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0369 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0369 | 1 | 0.5 |
| Echinococcus multilocularis | Mastin | 0.0096 | 0 | 0.5 |
| Toxoplasma gondii | PAN domain-containing protein | 0.0356 | 0.9521 | 0.5 |
| Echinococcus granulosus | enteropeptidase | 0.0096 | 0 | 0.5 |
| Toxoplasma gondii | PAN domain-containing protein | 0.0356 | 0.9521 | 0.5 |
| Onchocerca volvulus | 0.0369 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| 2PT (functional) | = 1.4 uM | Anticoagulant activity in F7-deficient human plasma assessed as concentration required to double prothrombin time | ChEMBL. | 26151189 |
| Ki (binding) | = 5.2 nM | Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins | ChEMBL. | 26151189 |
| Ki (binding) | = 100 nM | Inhibition of human tissue kallikrein 1 measured for 30 mins | ChEMBL. | 26151189 |
| Ki (binding) | = 1800 nM | Inhibition of human APC measured for 30 mins | ChEMBL. | 26151189 |
| Ki (binding) | = 3000 nM | Inhibition of human trypsin measured for 30 mins | ChEMBL. | 26151189 |
| Ki (binding) | = 3300 nM | Inhibition of human F10a using S2222 as substrate measured for 30 mins | ChEMBL. | 26151189 |
| Ki (binding) | = 3600 nM | Inhibition of human plasma kallikrein using S2302 as substrate measured for 30 mins | ChEMBL. | 26151189 |
| Ki (binding) | = 4000 nM | Inhibition of human thrombin using S2238 as substrate measured for 30 mins | ChEMBL. | 26151189 |
| Ki (binding) | > 35000 nM | Inhibition of human F9a measured for 30 mins | ChEMBL. | 26151189 |
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: CHEMBL3594311
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.