Detailed information for compound 1012716

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 469.911 | Formula: C25H22ClF2N3O2
  • H donors: 2 H acceptors: 2 LogP: 5.02 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1c(F)cccc1F)NCc1ccc(c(c1)Cl)C(=O)N1CCCCc2c1cccc2
  • InChi: 1S/C25H22ClF2N3O2/c26-19-14-16(15-29-25(33)30-23-20(27)8-5-9-21(23)28)11-12-18(19)24(32)31-13-4-3-7-17-6-1-2-10-22(17)31/h1-2,5-6,8-12,14H,3-4,7,13,15H2,(H2,29,30,33)
  • InChiKey: SRXBHDRYWBAEKG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens arginine vasopressin receptor 2 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
Echinococcus granulosus peroxidasin 0.0018 0.0104 0.0195
Schistosoma mansoni cell adhesion molecule 0.0018 0.0104 0.0195
Brugia malayi Immunoglobulin I-set domain containing protein 0.0018 0.0104 0.0104
Schistosoma mansoni roundabout 0.0018 0.0104 0.0195
Echinococcus multilocularis AMP deaminase 2 0.0088 0.1563 0.2927
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0038 0.0532 0.0996
Trichomonas vaginalis adenosine deaminase, putative 0.0269 0.5339 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0734 0.0637
Echinococcus granulosus neuroglian 0.0038 0.0529 0.0991
Schistosoma mansoni adenosine deaminase 0.0269 0.5339 1
Echinococcus multilocularis adenosine deaminase 0.0269 0.5339 1
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.0088 0.1563 0.5
Trypanosoma cruzi AMP deaminase 2, putative 0.0088 0.1563 0.5
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0046 0.0703 0.1317
Loa Loa (eye worm) hypothetical protein 0.003 0.0368 0.0266
Echinococcus multilocularis tyrosine protein kinase Srms 0.0042 0.0614 0.1151
Loa Loa (eye worm) hypothetical protein 0.004 0.0573 0.0474
Trypanosoma cruzi AMP deaminase, putative 0.0088 0.1563 0.5
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0046 0.0703 0.1317
Loa Loa (eye worm) hypothetical protein 0.003 0.0368 0.0266
Schistosoma mansoni Neurotrimin precursor (hNT) 0.003 0.0368 0.0689
Schistosoma mansoni cell adhesion molecule 0.004 0.0573 0.1074
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0018 0.0104 0.0195
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0046 0.0703 0.1317
Echinococcus multilocularis roundabout 2 0.0048 0.0734 0.1375
Brugia malayi protein-tyrosine kinase 0.0042 0.0614 0.0614
Echinococcus granulosus roundabout 2 0.0018 0.0104 0.0195
Echinococcus multilocularis hemicentin 1 0.0018 0.0104 0.0195
Onchocerca volvulus 0.0088 0.1563 0.1581
Trypanosoma brucei AMP deaminase, putative 0.0088 0.1563 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.0368 0.0266
Schistosoma mansoni cell adhesion molecule 0.0018 0.0104 0.0195
Echinococcus multilocularis tyrosine protein kinase HCK 0.0038 0.0524 0.0981
Schistosoma mansoni tyrosine kinase 0.0046 0.0703 0.1317
Echinococcus granulosus Immunoglobulin 0.003 0.0368 0.0689
Brugia malayi Immunoglobulin I-set domain containing protein 0.0018 0.0104 0.0104
Echinococcus granulosus tyrosine protein kinase Blk 0.0042 0.0614 0.1151
Echinococcus multilocularis Immunoglobulin 0.003 0.0368 0.0689
Schistosoma mansoni nephrin 0.0018 0.0104 0.0195
Echinococcus granulosus contactin 0.0018 0.0104 0.0195
Treponema pallidum adenosine deaminase 0.0269 0.5339 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0042 0.0614 0.1151
Echinococcus granulosus twitchin 0.0038 0.0529 0.0991
Echinococcus granulosus neuroglian 0.0018 0.0104 0.0195
Entamoeba histolytica AMP deaminase, putative 0.0088 0.1563 0.2158
Schistosoma mansoni septate junction protein 0.0018 0.0104 0.0195
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0046 0.0703 0.1317
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0018 0.0104 0.0195
Echinococcus multilocularis Immunoglobulin 0.003 0.0368 0.0689
Plasmodium vivax adenosine deaminase, putative 0.0269 0.5339 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0046 0.0703 0.1317
Onchocerca volvulus Tyrosine kinase homolog 0.046 0.9326 1
Trypanosoma cruzi AMP deaminase, putative 0.0088 0.1563 0.5
Schistosoma mansoni nephrin 0.0038 0.0529 0.0991
Echinococcus multilocularis neuroglian 0.0018 0.0104 0.0195
Echinococcus granulosus tyrosine protein kinase Lyn 0.0046 0.0703 0.1317
Brugia malayi Adenosine/AMP deaminase family protein 0.0269 0.5339 0.5339
Trichomonas vaginalis adenosine deaminase, putative 0.0269 0.5339 0.5
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0046 0.0703 0.1317
Brugia malayi adenosine monophosphate deaminase 0.0088 0.1563 0.1563
Echinococcus granulosus tyrosine protein kinase Src64B 0.0046 0.0703 0.1317
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0046 0.0703 0.1317
Entamoeba histolytica adenosine deaminase, putative 0.0269 0.5339 1
Brugia malayi hypothetical protein 0.003 0.0368 0.0368
Leishmania major adenine aminohydrolase 0.0269 0.5339 1
Echinococcus multilocularis roundabout 2 0.0018 0.0104 0.0195
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.004 0.0573 0.1074
Echinococcus multilocularis roundabout 2 0.0018 0.0104 0.0195
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0269 0.5339 1
Schistosoma mansoni neuroglian 0.0018 0.0104 0.0195
Schistosoma mansoni cell adhesion molecule 0.0018 0.0104 0.0195
Loa Loa (eye worm) hypothetical protein 0.0048 0.0734 0.0637
Entamoeba histolytica AMP deaminase, putative 0.0088 0.1563 0.2158
Echinococcus multilocularis tyrosine protein kinase otk 0.0018 0.0104 0.0195
Loa Loa (eye worm) hypothetical protein 0.0181 0.3514 0.3446
Loa Loa (eye worm) hypothetical protein 0.0181 0.3514 0.3446
Echinococcus multilocularis neurotracting:lsamp:neurotrimin:obcam 0.0018 0.0104 0.0195
Echinococcus granulosus tyrosine protein kinase otk 0.0018 0.0104 0.0195
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0018 0.0104 0.0195
Echinococcus granulosus tyrosine protein kinase Fyn 0.0046 0.0703 0.1317
Loa Loa (eye worm) SRC-1 0.0046 0.0703 0.0605
Schistosoma mansoni tyrosine kinase 0.0046 0.0703 0.1317
Loa Loa (eye worm) hypothetical protein 0.003 0.0368 0.0266
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0018 0.0104 0.0195
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0018 0.0104 0.0195
Brugia malayi Immunoglobulin I-set domain containing protein 0.0018 0.0104 0.0104
Trypanosoma brucei AMP deaminase, putative 0.0088 0.1563 0.5
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0046 0.0703 0.1317
Loa Loa (eye worm) TK protein kinase 0.0038 0.0524 0.0424
Loa Loa (eye worm) hypothetical protein 0.0181 0.3514 0.3446
Echinococcus multilocularis basement membrane specific heparan sulfate 0.003 0.0368 0.0689
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0493 1 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0018 0.0104 0.0104
Brugia malayi Immunoglobulin I-set domain containing protein 0.0018 0.0104 0.0104
Loa Loa (eye worm) AMP deaminase 0.0088 0.1563 0.1474
Mycobacterium ulcerans adenosine deaminase 0.0269 0.5339 0.5
Echinococcus multilocularis lachesin 0.0018 0.0104 0.0195
Brugia malayi Immunoglobulin I-set domain containing protein 0.0018 0.0104 0.0104
Trypanosoma cruzi AMP deaminase, putative 0.0088 0.1563 0.5
Brugia malayi Fibronectin type III domain containing protein 0.003 0.0368 0.0368
Schistosoma mansoni tyrosine kinase 0.0022 0.0187 0.035
Echinococcus granulosus hemicentin 1 0.0018 0.0104 0.0195
Echinococcus multilocularis peroxidasin 0.0018 0.0104 0.0195
Trypanosoma brucei AMP deaminase, putative 0.0088 0.1563 0.5
Schistosoma mansoni AMP deaminase 0.0088 0.1563 0.2927
Brugia malayi Immunoglobulin I-set domain containing protein 0.0018 0.0104 0.0104
Brugia malayi Immunoglobulin I-set domain containing protein 0.003 0.0368 0.0368
Onchocerca volvulus Adenosine deaminase homolog 0.0269 0.5339 0.5676
Schistosoma mansoni neurotracting/lsamp/neurotrimin/obcam related cell adhesion molecule 0.0018 0.0104 0.0195
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.0088 0.1563 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.0368 0.0266
Echinococcus granulosus tyrosine protein kinase HCK 0.0038 0.0524 0.0981
Echinococcus granulosus defective proboscis extension response 0.003 0.0368 0.0689
Schistosoma mansoni titin 0.0018 0.0104 0.0195
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0269 0.5339 1
Echinococcus granulosus roundabout 2 0.0048 0.0734 0.1375
Echinococcus granulosus tyrosine protein kinase Src42A 0.0046 0.0703 0.1317
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0046 0.0703 0.1317
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0269 0.5339 0.5
Echinococcus multilocularis neuroglian 0.0038 0.0529 0.0991
Echinococcus granulosus roundabout 2 0.0018 0.0104 0.0195
Loa Loa (eye worm) hypothetical protein 0.0181 0.3514 0.3446
Plasmodium falciparum adenosine deaminase 0.0269 0.5339 1
Trypanosoma cruzi AMP deaminase, putative 0.0088 0.1563 0.5
Entamoeba histolytica adenosine deaminase, putative 0.0269 0.5339 1
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.003 0.0368 0.0689
Echinococcus multilocularis tyrosine protein kinase Blk 0.0042 0.0614 0.1151
Echinococcus granulosus tyrosine protein kinase Src42A 0.0038 0.0532 0.0996
Schistosoma mansoni vesicular amine transporter 0.003 0.0368 0.0689
Echinococcus granulosus tyrosine protein kinase Fyn 0.0046 0.0703 0.1317
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0046 0.0703 0.1317
Brugia malayi Immunoglobulin I-set domain containing protein 0.0018 0.0104 0.0104
Onchocerca volvulus 0.0449 0.9082 0.9736
Brugia malayi SRC-1 0.0046 0.0703 0.0703
Echinococcus granulosus lachesin 0.0018 0.0104 0.0195
Trypanosoma cruzi AMP deaminase, putative 0.0088 0.1563 0.5
Schistosoma mansoni adenosine deaminase-related 0.0269 0.5339 1
Loa Loa (eye worm) TK protein kinase 0.0042 0.0614 0.0515
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0046 0.0703 0.1317
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0042 0.0614 0.1151
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0046 0.0703 0.1317
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0018 0.0104 0.0195
Brugia malayi Peroxidasin 0.0018 0.0104 0.0104
Brugia malayi Immunoglobulin I-set domain containing protein 0.0018 0.0104 0.0104
Schistosoma mansoni septate junction protein 0.0018 0.0104 0.0195
Brugia malayi Prion-like- 0.0018 0.0104 0.0104
Echinococcus granulosus AMP deaminase 2 0.0088 0.1563 0.2927
Loa Loa (eye worm) hypothetical protein 0.003 0.0368 0.0266
Loa Loa (eye worm) hypothetical protein 0.0269 0.5339 0.5289
Loa Loa (eye worm) hypothetical protein 0.0088 0.1563 0.1474
Echinococcus granulosus adenosine deaminase 0.0269 0.5339 1
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.0269 0.5339 0.5
Echinococcus multilocularis hemicentin 1 0.0018 0.0104 0.0195
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.0088 0.1563 0.5
Onchocerca volvulus AMP deaminase 2 homolog 0.0088 0.1563 0.1581
Echinococcus granulosus tyrosine kinase 0.0042 0.0614 0.1151

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 40 nM Agonist activity at human vasopressin V2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP level by CRE-luciferase reporter gene assay ChEMBL. 19053774

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.