Detailed information for compound 1850886

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 487.59 | Formula: C29H33N3O4
  • H donors: 2 H acceptors: 2 LogP: 3.56 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1CNC(=O)[C@@H]1CCCN1C(=O)C(C(c1ccccc1)c1ccccc1)N)OC
  • InChi: 1S/C29H33N3O4/c1-35-24-16-9-17-25(36-2)22(24)19-31-28(33)23-15-10-18-32(23)29(34)27(30)26(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-9,11-14,16-17,23,26-27H,10,15,18-19,30H2,1-2H3,(H,31,33)/t23-,27?/m0/s1
  • InChiKey: QMYNMXXHXAJNEI-DCCUJTHKSA-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

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni neuropeptide receptor 0.0143 0.1207 0.1207
Echinococcus granulosus p2X purinoceptor 4 0.015 0.1318 0.0126
Schistosoma mansoni hypothetical protein 0.0143 0.1207 0.1207
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.0688 1 0.5
Schistosoma mansoni P2X receptor subunit 0.015 0.1318 0.1318
Schistosoma mansoni alpha-1 adrenergic receptor 0.0143 0.1207 0.1207
Schistosoma mansoni biogenic amine (5HT) receptor 0.0143 0.1207 0.1207
Schistosoma mansoni neuropeptide receptor 0.0143 0.1207 0.1207
Schistosoma mansoni biogenic amine receptor 0.0143 0.1207 0.1207
Schistosoma mansoni histamine h1 receptor 0.0143 0.1207 0.1207
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0143 0.1207 0.1207
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0143 0.1207 0.1207
Schistosoma mansoni P2X receptor subunit 0.015 0.1318 0.1318
Schistosoma mansoni P2X receptor subunit 0.015 0.1318 0.1318
Schistosoma mansoni opsin-like receptor 0.0143 0.1207 0.1207
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0688 1 0.5
Schistosoma mansoni hypothetical protein 0.0143 0.1207 0.1207
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.0688 1 1
Schistosoma mansoni myosin xvIII 0.0143 0.1207 0.1207
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0143 0.1207 0.1207
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0143 0.1207 0.1207
Schistosoma mansoni neuropeptide F-like receptor 0.0143 0.1207 0.1207
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0688 1 0.5
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0143 0.1207 0.1207
Echinococcus multilocularis p2X purinoceptor 4 0.015 0.1318 0.0126
Loa Loa (eye worm) hypothetical protein 0.0688 1 1
Schistosoma mansoni neuropeptide receptor 0.0143 0.1207 0.1207
Schistosoma mansoni amine GPCR 0.0143 0.1207 0.1207
Schistosoma mansoni hypothetical protein 0.0143 0.1207 0.1207
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0143 0.1207 0.1207
Schistosoma mansoni neuropeptide f receptor 76f 0.0143 0.1207 0.1207
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0688 1 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0143 0.1207 0.1207
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0143 0.1207 0.1207
Schistosoma mansoni growth hormone secretagogue receptor 0.0143 0.1207 0.1207
Schistosoma mansoni adenoreceptor 0.0143 0.1207 0.1207
Schistosoma mansoni neuropeptide F-like receptor 0.0143 0.1207 0.1207
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0143 0.1207 0.1207
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0143 0.1207 0.1207
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0143 0.1207 0.1207
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.0688 1 1
Schistosoma mansoni amine GPCR 0.0143 0.1207 0.1207
Echinococcus granulosus p2X purinoceptor 4 0.015 0.1318 0.0126
Schistosoma mansoni biogenic amine (5HT) receptor 0.0143 0.1207 0.1207
Echinococcus granulosus lysosomal protective protein 0.0688 1 1
Schistosoma mansoni opsin-like receptor 0.0143 0.1207 0.1207
Schistosoma mansoni biogenic amine receptor 0.0143 0.1207 0.1207
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0143 0.1207 0.1207
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0143 0.1207 0.1207
Schistosoma mansoni neuropeptide receptor 0.0143 0.1207 0.1207
Schistosoma mansoni hypothetical protein 0.0143 0.1207 0.1207
Echinococcus multilocularis lysosomal protective protein 0.0688 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0143 0.1207 0.1207
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0688 1 0.5
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.0688 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0143 0.1207 0.1207
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.062 0.8903 0.8753
Schistosoma mansoni opsin-like receptor 0.0143 0.1207 0.1207
Echinococcus granulosus family S10 non peptidase ue S10 family 0.062 0.8903 0.8753
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0688 1 0.5
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0143 0.1207 0.1207
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0143 0.1207 0.1207
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0143 0.1207 0.1207
Echinococcus multilocularis p2X purinoceptor 4 0.015 0.1318 0.0126
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0688 1 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.015 0.1318 0.0126
Schistosoma mansoni amine GPCR 0.0143 0.1207 0.1207
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0143 0.1207 0.1207
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0143 0.1207 0.1207
Schistosoma mansoni amine GPCR 0.0143 0.1207 0.1207
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0143 0.1207 0.1207
Echinococcus granulosus p2X purinoceptor 4 0.015 0.1318 0.0126
Schistosoma mansoni biogenic amine receptor 0.0143 0.1207 0.1207
Schistosoma mansoni amine GPCR 0.0143 0.1207 0.1207
Schistosoma mansoni P2X receptor subunit 0.015 0.1318 0.1318
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0688 1 0.5
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0143 0.1207 0.1207

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 10000 nM Inhibitory activity against thrombin ChEMBL. 9544200

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.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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