Detailed information for compound 269864

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 530.099 | Formula: C29H40ClN3O4
  • H donors: 2 H acceptors: 3 LogP: 6.38 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCN(C(=O)C(NC(=O)Nc1ccc(cc1)Cl)CCC(=O)OCc1ccccc1)CCCCC
  • InChi: 1S/C29H40ClN3O4/c1-3-5-10-20-33(21-11-6-4-2)28(35)26(32-29(36)31-25-16-14-24(30)15-17-25)18-19-27(34)37-22-23-12-8-7-9-13-23/h7-9,12-17,26H,3-6,10-11,18-22H2,1-2H3,(H2,31,32,36)
  • InChiKey: MZWIKTNSIAYTJX-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
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Curated by TDR Targets References
Cavia porcellus Cholecystokinin A receptor Starlite/ChEMBL References
Rattus norvegicus Cholecystokinin A receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Loa Loa (eye worm) thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium ulcerans thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania braziliensis dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus granulosus thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania mexicana dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Brugia malayi thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium berghei bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) Get druggable targets OG5_127385 All targets in OG5_127385
Brugia malayi sulfakinin receptor protein Get druggable targets OG5_132882 All targets in OG5_132882
Babesia bovis dihydrofolate reductase/thymidilate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Cryptosporidium parvum dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Neospora caninum Bifunctional dihydrofolate reductase-thymidylate synthase, related Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania major dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Theileria parva dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium yoelii thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Brugia malayi hypothetical protein Get druggable targets OG5_132882 All targets in OG5_132882
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Cryptosporidium hominis chain A, crystal structure of Dhfr Get druggable targets OG5_127385 All targets in OG5_127385
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Onchocerca volvulus Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania infantum dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania donovani dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium knowlesi bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Trypanosoma brucei gambiense dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132882 All targets in OG5_132882
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma japonicum ko:K00560 thymidylate synthase [EC2.1.1.45], putative Get druggable targets OG5_127385 All targets in OG5_127385
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   444 aa 396 aa 23.5 %
Echinococcus multilocularis orexin receptor type 2 Cholecystokinin A receptor   444 aa 362 aa 22.4 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   444 aa 396 aa 23.2 %
Onchocerca volvulus Phospholipase d-related homolog Cholecystokinin A receptor   430 aa 359 aa 20.9 %
Echinococcus multilocularis dro:myosuppressin receptor Cholecystokinin A receptor   430 aa 369 aa 23.0 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Cholecystokinin A receptor   444 aa 395 aa 24.6 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Cholecystokinin A receptor   430 aa 402 aa 26.1 %
Schistosoma mansoni rhodopsin-like orphan GPCR Cholecystokinin A receptor   444 aa 380 aa 24.2 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Cholecystokinin A receptor   430 aa 383 aa 22.7 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Cholecystokinin A receptor   444 aa 374 aa 24.6 %
Echinococcus granulosus rhodopsin orphan GPCR Cholecystokinin A receptor   444 aa 363 aa 19.6 %
Onchocerca volvulus Cholecystokinin A receptor   430 aa 410 aa 25.4 %
Echinococcus granulosus dro:myosuppressin receptor Cholecystokinin A receptor   430 aa 369 aa 23.0 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Cholecystokinin A receptor   430 aa 356 aa 27.5 %
Onchocerca volvulus Forkhead box protein biniou homolog Cholecystokinin A receptor   430 aa 353 aa 22.1 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Cholecystokinin A receptor   430 aa 381 aa 21.5 %
Echinococcus granulosus orexin receptor type 2 Cholecystokinin A receptor   444 aa 366 aa 23.5 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Cholecystokinin A receptor   444 aa 364 aa 28.6 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Cholecystokinin A receptor   444 aa 383 aa 21.7 %
Schistosoma mansoni biogenic amine (5HT) receptor Cholecystokinin A receptor   444 aa 362 aa 28.2 %
Echinococcus multilocularis rhodopsin orphan GPCR Cholecystokinin A receptor   430 aa 363 aa 19.3 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Cholecystokinin A receptor   444 aa 379 aa 24.8 %
Schistosoma mansoni amine GPCR Cholecystokinin A receptor   444 aa 412 aa 26.2 %
Onchocerca volvulus Cholecystokinin A receptor   430 aa 377 aa 22.3 %
Onchocerca volvulus Cholecystokinin A receptor   444 aa 385 aa 28.6 %
Echinococcus granulosus biogenic amine 5HT receptor Cholecystokinin A receptor   430 aa 428 aa 23.6 %
Echinococcus multilocularis serotonin receptor Cholecystokinin A receptor   444 aa 468 aa 22.4 %
Echinococcus multilocularis neuropeptides capa receptor Cholecystokinin A receptor   444 aa 400 aa 21.0 %
Schistosoma japonicum FMRFamide receptor, putative Cholecystokinin A receptor   444 aa 363 aa 21.2 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   444 aa 399 aa 23.3 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Cholecystokinin A receptor   430 aa 363 aa 24.5 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   444 aa 403 aa 24.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans thymidylate synthase 0.013 0.2317 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.013 0.2317 1
Onchocerca volvulus 0.013 0.2317 0.5
Echinococcus multilocularis short transient receptor potential channel 6 0.0014 0.002 0.0085
Loa Loa (eye worm) thymidylate synthase 0.013 0.2317 0.2317
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.013 0.2317 1
Mycobacterium tuberculosis Hypothetical protein 0.0062 0.0966 0.1148
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0183 0.3368 1
Trichomonas vaginalis conserved hypothetical protein 0.0062 0.0966 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0183 0.3368 0.5
Brugia malayi sulfakinin receptor protein 0.0517 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 0.3368 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 0.3368 0.5
Echinococcus multilocularis dihydrofolate reductase 0.0053 0.0791 0.3414
Echinococcus multilocularis transient receptor potential cation channel 0.0014 0.002 0.0085
Loa Loa (eye worm) hypothetical protein 0.0517 1 1
Chlamydia trachomatis dihydrofolate reductase 0.0053 0.0791 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0014 0.002 0.0085
Schistosoma mansoni dihydrofolate reductase 0.0053 0.0791 0.3414
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0183 0.3368 0.5
Brugia malayi dihydrofolate reductase family protein 0.0053 0.0791 0.0773
Echinococcus multilocularis transient receptor potential cation channel 0.0014 0.002 0.0085
Echinococcus granulosus thymidylate synthase 0.013 0.2317 1
Loa Loa (eye worm) dihydrofolate reductase 0.0053 0.0791 0.0791
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0183 0.3368 0.5
Brugia malayi hypothetical protein 0.0062 0.0966 0.0948
Echinococcus granulosus short transient receptor potential channel 6 0.0014 0.002 0.0085
Brugia malayi Dihydrofolate reductase 0.0053 0.0791 0.0773
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.013 0.2317 1
Echinococcus multilocularis thymidylate synthase 0.013 0.2317 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.002 0.002
Echinococcus granulosus dihydrofolate reductase 0.0053 0.0791 0.3414
Schistosoma mansoni transient receptor potential channel 0.0014 0.002 0.0085
Brugia malayi thymidylate synthase 0.013 0.2317 0.2302

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9.3 uM Inhibition of binding of [125I]- CCK-33 to rat pancreas ChEMBL. 2299627
IC50 (binding) = 9.3 uM Inhibition of binding of [125I]- CCK-33 to rat pancreas ChEMBL. 2299627
IC50 (binding) = 16 uM Inhibition of binding of [125I]- CCK-33 to guinea pig cortex ChEMBL. 2299627
IC50 (binding) = 16 uM Inhibition of binding of [125I]- CCK-33 to guinea pig cortex ChEMBL. 2299627
IC50 (binding) = 44 uM Inhibition of binding of [125I]-gastrin to Cholecystokinin type B receptor from guinea pig gastric glands ChEMBL. 2299627
IC50 (binding) = 44 uM Inhibition of binding of [125I]-gastrin to Cholecystokinin type B receptor from guinea pig gastric glands ChEMBL. 2299627

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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