Detailed information for compound 1733439

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 373.408 | Formula: C21H19N5O2
  • H donors: 0 H acceptors: 4 LogP: 2.97 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)n1nnc(c1C(=O)N(c1ccc(cc1)C#N)C)C1CC1
  • InChi: 1S/C21H19N5O2/c1-25(16-10-6-14(13-22)7-11-16)21(27)20-19(15-8-9-15)23-24-26(20)17-4-3-5-18(12-17)28-2/h3-7,10-12,15H,8-9H2,1-2H3
  • InChiKey: OCPRKHMINMQDBA-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 G protein-coupled bile acid receptor 1 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
Loa Loa (eye worm) hypothetical protein 0.135 1 1
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0453 0.2095 1
Onchocerca volvulus 0.0228 0.0115 0.5
Brugia malayi Carboxylesterase family protein 0.135 1 1
Leishmania major guanosine monophosphate reductase 0.0453 0.2095 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0228 0.0115 0.5
Trypanosoma cruzi GMP reductase 0.0453 0.2095 0.5
Onchocerca volvulus 0.0228 0.0115 0.5
Loa Loa (eye worm) IMP dehydrogenase 1 0.0453 0.2095 0.2003
Trypanosoma brucei GMP reductase 0.0453 0.2095 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0453 0.2095 0.5
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0426 0.1858 0.8869
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0453 0.2095 1
Echinococcus granulosus acetylcholinesterase 0.135 1 1
Onchocerca volvulus 0.0228 0.0115 0.5
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB3 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0238 0.02 0.0428
Echinococcus granulosus carboxylesterase 5A 0.135 1 1
Trypanosoma cruzi GMP reductase 0.0453 0.2095 0.5
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0453 0.2095 0.5
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0453 0.2095 0.5
Leishmania major inosine-5-monophosphate dehydrogenase 0.0453 0.2095 0.5
Echinococcus multilocularis carboxylesterase 5A 0.135 1 1
Echinococcus granulosus acetylcholinesterase 0.135 1 1
Echinococcus multilocularis acetylcholinesterase 0.135 1 1
Loa Loa (eye worm) hypothetical protein 0.135 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0228 0.0115 0.0549
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0426 0.1858 0.5
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0426 0.1858 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0238 0.02 0.0954
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.0453 0.2095 0.2003
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0453 0.2095 0.2003
Onchocerca volvulus 0.0228 0.0115 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0453 0.2095 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.135 1 1
Onchocerca volvulus 0.0228 0.0115 0.5
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0453 0.2095 0.2003
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0453 0.2095 0.2003
Toxoplasma gondii IMP dehydrogenas 0.0453 0.2095 0.5
Echinococcus multilocularis acetylcholinesterase 0.135 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.135 1 1
Loa Loa (eye worm) carboxylesterase 0.135 1 1
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0453 0.2095 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0228 0.0115 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0453 0.2095 0.5

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 98 microL/min/mg Intrinsic clearance in human liver microsomes at 1 uM after 60 mins by LC-MS/MS analysis ChEMBL. No reference
EC50 (binding) = 5.5 nM Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay ChEMBL. 23337601
EC50 (functional) = 5.5 nM Agonist activity at human recombinant TGR5 receptor expressed in doxycycline-induced CHO cells assessed as cAMP accumulation after 30 mins by spectrophotometry ChEMBL. No reference
EC50 (binding) = 212 nM Agonist activity at human TGR5 receptor in CHO cells assessed as elevation of cAMP level by uninduced cAMP detection method in absence of doxycycline ChEMBL. 23337601
EC50 (functional) = 212 nM Agonist activity at human recombinant TGR5 receptor expressed in CHO cells assessed as cAMP accumulation after 30 mins by spectrophotometry ChEMBL. No reference
Inhibition (binding) Inhibition of TGR5 receptor in human whole blood assessed as inhibition of LPS-stimulated TNF-alpha secretion incubated for 30 mins prior to LPS challenge measured after 4 to 5 hrs ChEMBL. No reference

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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