Detailed information for compound 1199683

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 548.417 | Formula: C24H29IN4O3
  • H donors: 3 H acceptors: 2 LogP: 3.65 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccccc1N1CCN(CC1)CC(CCNC(=O)c1cc2c([nH]1)ccc(c2)I)O
  • InChi: 1S/C24H29IN4O3/c1-32-23-5-3-2-4-22(23)29-12-10-28(11-13-29)16-19(30)8-9-26-24(31)21-15-17-14-18(25)6-7-20(17)27-21/h2-7,14-15,19,27,30H,8-13,16H2,1H3,(H,26,31)
  • InChiKey: UAHANCCWNZGFSQ-UHFFFAOYSA-N  

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 dopamine receptor D1 Starlite/ChEMBL References
Homo sapiens dopamine receptor D3 Starlite/ChEMBL References
Homo sapiens dopamine receptor D4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum 5-hydroxytryptamine receptor 1, putative Get druggable targets OG5_132667 All targets in OG5_132667
Schistosoma japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_132667 All targets in OG5_132667

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.1603 0.2169
Onchocerca volvulus Troponin T, skeletal muscle homolog 0.0137 1 1
Loa Loa (eye worm) troponin T 0.0065 0.2974 0.4025
Loa Loa (eye worm) hypothetical protein 0.011 0.739 1
Schistosoma mansoni troponin I 0.011 0.739 0.739
Brugia malayi hypothetical protein 0.0065 0.2974 0.4025
Brugia malayi Troponin T 0.0065 0.2974 0.4025
Onchocerca volvulus Troponin I homolog 0.011 0.739 0.6284
Schistosoma mansoni hypothetical protein 0.011 0.739 0.739
Schistosoma mansoni troponin I 0.011 0.739 0.739
Echinococcus multilocularis oncosphere protein tso22e oncosphere protein tso22d oncosphere protein tso22c oncosphere protein tso22b oncosphere protein tso22 0.0137 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.1603 0.2169
Schistosoma mansoni troponin I 0.011 0.739 0.739
Loa Loa (eye worm) hypothetical protein 0.011 0.739 1
Brugia malayi Troponin family protein 0.011 0.739 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.1603 0.2169
Brugia malayi Troponin I 0.011 0.739 1
Loa Loa (eye worm) troponin 0.0065 0.2974 0.4025
Loa Loa (eye worm) hypothetical protein 0.0051 0.1603 0.2169
Loa Loa (eye worm) hypothetical protein 0.0065 0.2974 0.4025
Schistosoma mansoni troponin I 0.011 0.739 0.739
Brugia malayi Troponin T 0.0065 0.2974 0.4025
Loa Loa (eye worm) troponin I 0.011 0.739 1
Schistosoma mansoni troponin t invertebrate 0.0137 1 1
Brugia malayi Troponin T 0.0065 0.2974 0.4025

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 173 nM Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as inhibition of quinpirole-stimulated mitogenesis ChEMBL. 19331412
Ki (binding) = 3.6 nM Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells ChEMBL. 19331412
Ki (binding) = 455 nM Displacement of [125]IABN from human D4 receptor expressed in HEK293 cells ChEMBL. 19331412
Ki (binding) > 10000 nM Displacement of [3H]SCH23390 from D1 receptor ChEMBL. 19331412

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.