Detailed information for compound 922173

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1200.2 | Formula: C62H74Cl2F2N8O10
  • H donors: 0 H acceptors: 8 LogP: 7.22 Rotable bonds: 37
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(OC1(CCN(CC1)CCCC(=O)c1ccc(cc1)F)c1ccc(cc1)Cl)CCc1nnn(c1)CCOCCOCCOCCOCCn1nnc(c1)CCC(=O)OC1(CCN(CC1)CCCC(=O)c1ccc(cc1)F)c1ccc(cc1)Cl
  • InChi: 1S/C62H74Cl2F2N8O10/c63-51-13-9-49(10-14-51)61(25-31-71(32-26-61)29-1-3-57(75)47-5-17-53(65)18-6-47)83-59(77)23-21-55-45-73(69-67-55)35-37-79-39-41-81-43-44-82-42-40-80-38-36-74-46-56(68-70-74)22-24-60(78)84-62(50-11-15-52(64)16-12-50)27-33-72(34-28-62)30-2-4-58(76)48-7-19-54(66)20-8-48/h5-20,45-46H,1-4,21-44H2
  • InChiKey: VCSXUTPJFQYQHZ-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 dopamine receptor D4 Starlite/ChEMBL References
Homo sapiens dopamine receptor D3 Starlite/ChEMBL References
Sus scrofa Dopamine D1 receptor Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 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
Loa Loa (eye worm) hypothetical protein Dopamine D1 receptor   446 aa 370 aa 24.3 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine D1 receptor   446 aa 364 aa 35.2 %
Echinococcus multilocularis g protein coupled receptor Dopamine D1 receptor   446 aa 387 aa 20.4 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D1 receptor   446 aa 373 aa 27.1 %
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %
Onchocerca volvulus Dopamine D1 receptor   446 aa 357 aa 21.3 %
Echinococcus granulosus g protein coupled receptor Dopamine D1 receptor   446 aa 387 aa 20.4 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Dopamine D1 receptor   446 aa 406 aa 33.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0025 0 0.5
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0337 0.9594 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0025 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0025 0 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0025 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0025 0 0.5
Brugia malayi nuclear hormone receptor 0.0025 0 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0025 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0025 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0025 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0025 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0025 0 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0025 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0025 0 0.5
Brugia malayi ecdysteroid receptor 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0025 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0025 0 0.5
Brugia malayi nuclear receptor NHR-88 0.0025 0 0.5
Onchocerca volvulus 0.0025 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0025 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0025 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0025 0 0.5
Brugia malayi steroid hormone receptor 0.0025 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0025 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0351 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0025 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0025 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0025 0 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0025 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.6 nM Displacement of [3H]spiperone from human D2long receptor stably expressed in CHO cell membranes by competitive binding assay ChEMBL. 25047579
Ki (binding) = 3.8 nM Displacement of [3H]spiperone from human D2short receptor stably expressed in CHO cell membranes by competitive binding assay ChEMBL. 25047579
Ki (binding) = 19 nM Displacement of [3H]spiperone from human D3 receptor stably expressed in CHO cell membranes by competitive binding assay ChEMBL. 25047579
Ki (binding) = 46 nM Displacement of [3H]spiperone from human D4.4 receptor stably expressed in CHO cell membranes by competitive binding assay ChEMBL. 25047579
Ki (binding) = 150 nM Displacement of [3H]SCH23390 from porcine striatal membranes D1 receptor by competitive binding assay ChEMBL. 25047579

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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