Detailed information for compound 446159
Basic information
Technical information
- Name: Unnamed compound
- MW: 443.903 | Formula: C21H18ClN3O4S
-
H donors: 2
H acceptors: 3
LogP: 2.93
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: Clc1ccc(s1)C(=O)N[C@@H]1COC[C@@H]1NC(=O)c1ccc(cc1)n1ccccc1=O
- InChi: 1S/C21H18ClN3O4S/c22-18-9-8-17(30-18)21(28)24-16-12-29-11-15(16)23-20(27)13-4-6-14(7-5-13)25-10-2-1-3-19(25)26/h1-10,15-16H,11-12H2,(H,23,27)(H,24,28)/t15-,16+/m0/s1
- InChiKey: YGGDWBZARHRUFI-JKSUJKDBSA-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 | plasminogen activator, urokinase | Starlite/ChEMBL | References |
| Homo sapiens | protease, serine, 1 (trypsin 1) | References | |
| Homo sapiens | coagulation factor II (thrombin) | Starlite/ChEMBL | References |
| Homo sapiens | coagulation factor X | Starlite/ChEMBL | References |
| Homo sapiens | protease, serine, 3 | Starlite/ChEMBL | References |
| Homo sapiens | protease, serine, 2 (trypsin 2) | References | |
| Homo sapiens | coagulation factor XI | Starlite/ChEMBL | References |
| Homo sapiens | coagulation factor VII (serum prothrombin conversion accelerator) | 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, 3 | 261 aa | 234 aa | 25.2 % |
| Schistosoma mansoni | cercarial elastase (S01 family) | protease, serine, 2 (trypsin 2) | 247 aa | 240 aa | 25.8 % |
| Echinococcus granulosus | glycoprotein Antigen 5 | coagulation factor VII (serum prothrombin conversion accelerator) | 466 aa | 384 aa | 23.7 % |
| Brugia malayi | Trypsin family protein | protease, serine, 1 (trypsin 1) | 247 aa | 287 aa | 21.6 % |
| Echinococcus granulosus | Mastin | plasminogen activator, urokinase | 414 aa | 340 aa | 24.4 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Toxoplasma gondii | PAN domain-containing protein | 0.0356 | 0.8881 | 0.5 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0361 | 1 | 0.5 |
| Onchocerca volvulus | 0.0361 | 1 | 1 | |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0361 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0361 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0361 | 1 | 0.5 |
| Toxoplasma gondii | PAN domain-containing protein | 0.0356 | 0.8881 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | = 3.2 uM | Anticoagulant potency in human plasma assessed as concentration required to double prothrombin time | ChEMBL. | 17643988 |
| CL (ADMET) | = 1.6 L/hr.Kg | Clearance in dog at 0.5 mg/kg, iv | ChEMBL. | 17643988 |
| CL (ADMET) | = 0.031 nmol/mg/min | Metabolic stability in human liver microsomes assessed as microsomal intrinsic clearance rate | ChEMBL. | 17643988 |
| F (ADMET) | = 97 % | Bioavailability in dog at 0.2 mg/kg, po | ChEMBL. | 17643988 |
| Ki (binding) | Inhibition of human plasma kallikrein | ChEMBL. | 17643988 | |
| Ki (binding) | 0 | Inhibition of human plasma kallikrein | ChEMBL. | 17643988 |
| Ki (binding) | = 2.6 nM | Inhibition of human factor 10a | ChEMBL. | 17643988 |
| Ki (binding) | = 2.6 nM | Inhibition of human factor 10a | ChEMBL. | 17643988 |
| Ki (binding) | > 5000 nM | Inhibition of human trypsin | ChEMBL. | 17643988 |
| Ki (binding) | > 5000 nM | Inhibition of human trypsin | ChEMBL. | 17643988 |
| Ki (binding) | > 11000 nM | Inhibition of human factor 7a | ChEMBL. | 17643988 |
| Ki (binding) | > 11000 nM | Inhibition of human factor 11a | ChEMBL. | 17643988 |
| Ki (binding) | > 11000 nM | Inhibition of human factor 7a | ChEMBL. | 17643988 |
| Ki (binding) | > 11000 nM | Inhibition of human factor 11a | ChEMBL. | 17643988 |
| Ki (binding) | > 12000 nM | Inhibition of human thrombin | ChEMBL. | 17643988 |
| Ki (binding) | > 12000 nM | Inhibition of human thrombin | ChEMBL. | 17643988 |
| Ki (binding) | > 14000 nM | Inhibition of human urokinase | ChEMBL. | 17643988 |
| Ki (binding) | > 14000 nM | Inhibition of human urokinase | ChEMBL. | 17643988 |
| Ki (binding) | > 20000 nM | Inhibition of human chymotrypsin | ChEMBL. | 17643988 |
| Ki (binding) | > 21000 nM | Inhibition of human activated protein C | ChEMBL. | 17643988 |
| Ki (binding) | > 21000 nM | Inhibition of human tissue plasminogen activator | ChEMBL. | 17643988 |
| Ki (binding) | > 21000 nM | Inhibition of human activated protein C | ChEMBL. | 17643988 |
| Ki (binding) | > 21000 nM | Inhibition of human tissue plasminogen activator | ChEMBL. | 17643988 |
| Ki (binding) | > 22000 nM | Inhibition of human Plasmin | ChEMBL. | 17643988 |
| Ki (binding) | > 22000 nM | Inhibition of human Plasmin | ChEMBL. | 17643988 |
| t1/2 (ADMET) | = 1.2 hr | Half life in dog at 0.5 mg/kg, iv | ChEMBL. | 17643988 |
| t1/2 (ADMET) | = 1.2 hr | Half life in dog at 0.2 mg/kg, po | ChEMBL. | 17643988 |
| Vdss (ADMET) | = 1 L/Kg | Volume of distribution at steady state in dog at 0.5 mg/kg, iv | ChEMBL. | 17643988 |
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: CHEMBL237705
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.