Detailed information for compound 211762

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 374.477 | Formula: C20H30N4O3
  • H donors: 2 H acceptors: 1 LogP: 2.91 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCN(C(=O)c1cc(OCCCON=C(N)N)cc(c1)C)C1CCCC1
  • InChi: 1S/C20H30N4O3/c1-3-9-24(17-7-4-5-8-17)19(25)16-12-15(2)13-18(14-16)26-10-6-11-27-23-20(21)22/h3,12-14,17H,1,4-11H2,2H3,(H4,21,22,23)
  • InChiKey: YIIABBLHXGXLLT-UHFFFAOYSA-N  


Substructure search Similarity search

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
Onchocerca volvulus 0.0148 0.3663 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0025 0 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0148 0.3663 0.3663
Loa Loa (eye worm) norepinephrine transporter 0.0148 0.3663 0.3663
Plasmodium falciparum transporter, putative 0.0025 0 0.5
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0025 0 0.5
Toxoplasma gondii hypothetical protein 0.0025 0 0.5
Loa Loa (eye worm) solute carrier family 6 member 4 0.0148 0.3663 0.3663
Loa Loa (eye worm) hypothetical protein 0.0148 0.3663 0.3663
Trypanosoma brucei C-8 sterol isomerase, putative 0.036 1 0.5
Trypanosoma cruzi C-8 sterol isomerase, putative 0.036 1 0.5
Loa Loa (eye worm) hypothetical protein 0.036 1 1
Echinococcus multilocularis serotonin transporter 0.0148 0.3663 1
Echinococcus granulosus serotonin transporter 0.0148 0.3663 1
Plasmodium vivax amine transporter, putative 0.0025 0 0.5
Leishmania major C-8 sterol isomerase-like protein 0.036 1 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.0148 0.3663 1
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0025 0 0.5
Treponema pallidum sodium- and chloride- dependent transporter 0.0148 0.3663 0.5
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0025 0 0.5
Loa Loa (eye worm) serotonin transporter b 0.0148 0.3663 0.3663
Toxoplasma gondii hypothetical protein 0.0025 0 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0148 0.3663 1
Plasmodium falciparum amino acid transporter, putative 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0148 0.3663 0.3663
Loa Loa (eye worm) hypothetical protein 0.0148 0.3663 0.3663
Loa Loa (eye worm) hypothetical protein 0.0184 0.4745 0.4745
Plasmodium vivax hypothetical protein, conserved 0.0025 0 0.5

Activities

Activity type Activity value Assay description Source Reference
2 x APTT (functional) = 11.3 uM Concentration of compound required to double the human activated partial thromboplastin time ChEMBL. 15203151
Activity (functional) = 4.86 cm s-1 Apparent permeability coefficient (Papp) from the apical to basolateral side in the human Caco-2 monolayer was determined ChEMBL. 15203151
Activity (functional) = 4.86 cm s-1 Apparent permeability coefficient (Papp) from the apical to basolateral side in the human Caco-2 monolayer was determined ChEMBL. 15203151
CL (ADMET) = 11.2 ml min-1 kg-1 Clearance of the compound on i.v. administration of 2 mg/kg was measured in dog ChEMBL. 15203151
Cmax (ADMET) = 3.7 uM Cmax of the compound on p.o. administration of 10 mg/kg was measured in dog ChEMBL. 15203151
F (ADMET) = 89 % Bioavailability in dog ChEMBL. 15203151
Ki (binding) = 0.01 uM Inhibitory activity against thrombin ChEMBL. 15203151
Ki (binding) = 0.01 uM Inhibitory activity against thrombin ChEMBL. 15203151
T1/2 (ADMET) = 3.7 hr Half life of the compound on i.v. administration of 2 mg/kg was measured in dog ChEMBL. 15203151
Vss (ADMET) = 2.8 l kg-1 Vss of the compound on i.v. administration of 2 mg/kg was measured in dog ChEMBL. 15203151

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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