Detailed information for compound 1730959
Basic information
Technical information
- TDR Targets ID: 1730959
- Name: (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chlo ro-8,8-dimethyl-3-[(5-methylfuran-2-yl)methyl amino]-4-oxo-6,7-dihydropyrrolo[1,5-a]pyrazin e-6-carboxamide
- MW: 482.963 | Formula: C24H27ClN6O3
-
H donors: 3
H acceptors: 2
LogP: 2.23
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: O=C([C@@H]1CC(c2n1c(=O)c(NCc1ccc(o1)C)nc2Cl)(C)C)NCc1ccc(cc1)C(=N)N
- InChi: 1S/C24H27ClN6O3/c1-13-4-9-16(34-13)12-28-21-23(33)31-17(10-24(2,3)18(31)19(25)30-21)22(32)29-11-14-5-7-15(8-6-14)20(26)27/h4-9,17H,10-12H2,1-3H3,(H3,26,27)(H,28,30)(H,29,32)/t17-/m0/s1
- InChiKey: FTOPQVDNDFHXDW-KRWDZBQOSA-N
Network
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Synonyms
- (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-8,8-dimethyl-3-[(5-methyl-2-furyl)methylamino]-4-oxo-6,7-dihydropyrrolo[1,5-a]pyrazine-6-carboxamide
- (6S)-N-(4-amidinobenzyl)-1-chloro-4-keto-8,8-dimethyl-3-[(5-methyl-2-furyl)methylamino]-6,7-dihydropyrrolo[1,5-a]pyrazine-6-carboxamide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | coagulation factor III (thromboplastin, tissue factor) | References | |
| Homo sapiens | coagulation factor VII (serum prothrombin conversion accelerator) | References |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Echinococcus granulosus | glycoprotein Antigen 5 | coagulation factor VII (serum prothrombin conversion accelerator) | 466 aa | 384 aa | 23.7 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0311 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0164 | 0.3173 | 0.1071 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0311 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0164 | 0.3173 | 0.1071 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0311 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0311 | 1 | 1 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0311 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0311 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0311 | 1 | 1 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0311 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0311 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0311 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0311 | 1 | 1 |
| Brugia malayi | nuclear receptor RXR | 0.0164 | 0.3173 | 0.1071 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0164 | 0.3173 | 0.1071 |
| Loa Loa (eye worm) | hypothetical protein | 0.0311 | 1 | 1 |
| Onchocerca volvulus | 0.0311 | 1 | 1 | |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0311 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0311 | 1 | 1 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0311 | 1 | 1 |
| Brugia malayi | steroid hormone receptor | 0.0311 | 1 | 1 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0311 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0164 | 0.3173 | 0.1071 |
| Loa Loa (eye worm) | hypothetical protein | 0.0164 | 0.3173 | 0.1071 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0311 | 1 | 1 |
| Onchocerca volvulus | 0.0147 | 0.2354 | 0.2354 | |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0311 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0311 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0311 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0164 | 0.3173 | 0.1071 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0311 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0311 | 1 | 1 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0311 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0311 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor subfamily 1 group D | 0.0164 | 0.3173 | 0.1071 |
| Schistosoma mansoni | coup transcription factor | 0.0311 | 1 | 1 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0311 | 1 | 1 |
| Onchocerca volvulus | Nuclear receptor subfamily 6 group A member 1 homolog | 0.0147 | 0.2354 | 0.2354 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0311 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0311 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0311 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0311 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0311 | 1 | 1 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0311 | 1 | 1 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0311 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0311 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0311 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0311 | 1 | 1 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0311 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0311 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0311 | 1 | 1 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0311 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0311 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0311 | 1 | 1 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0311 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0311 | 1 | 1 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0311 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0164 | 0.3173 | 0.1071 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0311 | 1 | 1 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0311 | 1 | 1 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0311 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0311 | 1 | 1 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0311 | 1 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0311 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor | 0.0311 | 1 | 1 |
| Onchocerca volvulus | Nuclear receptor subfamily 6 group A member 1 homolog | 0.0147 | 0.2354 | 0.2354 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0311 | 1 | 1 |
| Schistosoma mansoni | ecdysone-induced protein 78c (dr-78) | 0.0164 | 0.3173 | 0.1071 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0311 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor-like 1 | 0.0164 | 0.3173 | 0.1071 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0311 | 1 | 1 |
| Onchocerca volvulus | 0.0147 | 0.2354 | 0.2354 | |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0164 | 0.3173 | 0.1071 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0311 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0311 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0164 | 0.3173 | 0.1071 |
| Echinococcus multilocularis | nuclear receptor subfamily 1 group D | 0.0164 | 0.3173 | 0.1071 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0311 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0311 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0311 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0311 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0164 | 0.3173 | 0.1071 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0311 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0311 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0311 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0311 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0311 | 1 | 1 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0311 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0311 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | Inhibition of thrombin (unknown origin) by chromogenic substrate assay | ChEMBL. | 23416003 | |
| Ki (binding) | Inhibition of factor-10a (unknown origin) by chromogenic substrate assay | ChEMBL. | 23416003 | |
| Ki (binding) | = 190 nM | Inhibition of tissue factor-factor 7a (unknown origin) interaction by chromogenic substrate assay | ChEMBL. | 23416003 |
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: CHEMBL2334316
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.