Detailed information for compound 370455

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 517.906 | Formula: C25H20ClF4N5O
  • H donors: 1 H acceptors: 1 LogP: 4.78 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN1CCN(CC1)C1=Nc2cc(Cl)ccc2N(c2c1cccc2)NC(=O)c1cc(F)c(c(c1F)F)F
  • InChi: 1S/C25H20ClF4N5O/c1-33-8-10-34(11-9-33)24-15-4-2-3-5-19(15)35(20-7-6-14(26)12-18(20)31-24)32-25(36)16-13-17(27)22(29)23(30)21(16)28/h2-7,12-13H,8-11H2,1H3,(H,32,36)
  • InChiKey: HMWSGGIOEHIOOI-UHFFFAOYSA-N  

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 D2 Starlite/ChEMBL References
Homo sapiens dopamine receptor D1 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, putative Get druggable targets OG5_132667 All targets in OG5_132667
Schistosoma japonicum 5-hydroxytryptamine receptor 1, putative Get druggable targets OG5_132667 All targets in OG5_132667

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
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0565 0.7233 1
Chlamydia trachomatis dihydrofolate reductase 0.0774 1 0.5
Loa Loa (eye worm) thymidylate synthase 0.0215 0.2609 0.2517
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0102 0.1123 0.1406
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0465 0.0465
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0774 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0465 0.0465
Brugia malayi hypothetical protein 0.0102 0.1123 0.1123
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0215 0.2609 0.2422
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0565 0.7233 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0465 0.0346
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0247 0.0247
Loa Loa (eye worm) hypothetical protein 0.0052 0.0465 0.0346
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0774 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0565 0.7233 1
Echinococcus granulosus dihydrofolate reductase 0.0774 1 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0247 0.0124
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0565 0.7233 1
Loa Loa (eye worm) dihydrofolate reductase 0.0774 1 1
Echinococcus multilocularis dihydrofolate reductase 0.0774 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0102 0.1123 0.5
Brugia malayi hypothetical protein 0.0026 0.0124 0.0124
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0565 0.7233 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0565 0.7233 1
Brugia malayi thymidylate synthase 0.0215 0.2609 0.2609
Brugia malayi Dihydrofolate reductase 0.0774 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0215 0.2609 0.1674
Onchocerca volvulus 0.0215 0.2609 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0774 1 1
Schistosoma mansoni dihydrofolate reductase 0.0774 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 32 nM Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells ChEMBL. 16806922
Ki (binding) = 32 nM Displacement of [3H]SCH 23390 from dopamine D1 receptor expressed in CHO cells ChEMBL. 16806922
Ki (binding) = 1280 nM Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells ChEMBL. 16806922
Ki (binding) = 1280 nM Displacement of [3H]methylspiperone from dopamine D2 receptor expressed in CHO cells ChEMBL. 16806922
Ratio Ki (binding) = 40 Selectivity for D1 receptor over D2 receptor ChEMBL. 16806922

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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