Detailed information for compound 234030

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 769.856 | Formula: C46H44FN3O7
  • H donors: 5 H acceptors: 7 LogP: 6.72 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1cccc(c1)C[C@H](C(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O)NC(=O)C1C(C(=O)NCC23CC4CC(C3)CC(C2)C4)C2c3c(C1c1c2cccc1)cccc3
  • InChi: 1S/C46H44FN3O7/c47-30-7-5-6-24(15-30)16-36(41(51)49-31-18-28(44(54)55)17-29(19-31)45(56)57)50-43(53)40-38-34-10-3-1-8-32(34)37(33-9-2-4-11-35(33)38)39(40)42(52)48-23-46-20-25-12-26(21-46)14-27(13-25)22-46/h1-11,15,17-19,25-27,36-40H,12-14,16,20-23H2,(H,48,52)(H,49,51)(H,50,53)(H,54,55)(H,56,57)/t25?,26?,27?,36-,37?,38?,39?,40?,46?/m1/s1
  • InChiKey: VCPZYDDOAIWVJT-RRXGRGEISA-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
Mus musculus cholecystokinin B receptor Starlite/ChEMBL References
Cavia porcellus Cholecystokinin A receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi sulfakinin receptor protein Get druggable targets OG5_132882 All targets in OG5_132882
Brugia malayi hypothetical protein Get druggable targets OG5_132882 All targets in OG5_132882
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132882 All targets in OG5_132882
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   430 aa 398 aa 23.9 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Cholecystokinin A receptor   430 aa 384 aa 21.4 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   430 aa 405 aa 24.2 %
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 %
Echinococcus multilocularis neuropeptides capa receptor Cholecystokinin A receptor   430 aa 414 aa 19.8 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Cholecystokinin A receptor   430 aa 402 aa 26.1 %
Schistosoma japonicum FMRFamide receptor, putative Cholecystokinin A receptor   430 aa 364 aa 22.8 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Cholecystokinin A receptor   430 aa 383 aa 22.7 %
Schistosoma mansoni rhodopsin-like orphan GPCR Cholecystokinin A receptor   430 aa 378 aa 23.8 %
Echinococcus granulosus rhodopsin orphan GPCR Cholecystokinin A receptor   430 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 multilocularis orexin receptor type 2 Cholecystokinin A receptor   430 aa 381 aa 23.6 %
Echinococcus multilocularis serotonin receptor Cholecystokinin A receptor   430 aa 427 aa 23.7 %
Schistosoma mansoni biogenic amine (5HT) receptor Cholecystokinin A receptor   430 aa 373 aa 28.4 %
Echinococcus granulosus orexin receptor type 2 Cholecystokinin A receptor   430 aa 383 aa 23.2 %
Echinococcus multilocularis rhodopsin orphan GPCR Cholecystokinin A receptor   430 aa 363 aa 19.3 %
Schistosoma mansoni amine GPCR Cholecystokinin A receptor   430 aa 409 aa 24.7 %
Onchocerca volvulus Cholecystokinin A receptor   430 aa 377 aa 22.3 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Cholecystokinin A receptor   430 aa 375 aa 26.4 %
Onchocerca volvulus Cholecystokinin A receptor   430 aa 397 aa 29.0 %
Echinococcus granulosus biogenic amine 5HT receptor Cholecystokinin A receptor   430 aa 428 aa 23.6 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   430 aa 414 aa 23.4 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Cholecystokinin A receptor   430 aa 395 aa 24.8 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Cholecystokinin A receptor   430 aa 382 aa 25.1 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   430 aa 415 aa 23.1 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Cholecystokinin A receptor   430 aa 363 aa 24.5 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Cholecystokinin A receptor   430 aa 373 aa 27.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.0094 0.2681 0.914
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0095 0.2734 0.0173
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.2734 0.4096
Trypanosoma brucei polo-like protein kinase 0.0095 0.2734 0.0173
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0164 0.576 1
Plasmodium falciparum lysophospholipase, putative 0.0164 0.576 1
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.0094 0.2681 0.1524
Brugia malayi hypothetical protein 0.0152 0.5227 0.4473
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0164 0.576 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0095 0.2734 0.1586
Schistosoma mansoni caspase-7 (C14 family) 0.0097 0.2804 1
Plasmodium falciparum esterase, putative 0.0164 0.576 1
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.3831 0.2856
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.0094 0.2681 0.914
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.0102 0.3046 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0095 0.2734 0.0173
Mycobacterium ulcerans lysophospholipase 0.0164 0.576 1
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0102 0.3046 0.4705
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1364 0.3192
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1364 0.3192
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.0102 0.3046 0.1186
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0164 0.576 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1364 0.3192
Mycobacterium tuberculosis Possible lysophospholipase 0.0164 0.576 1
Plasmodium vivax PST-A protein 0.0164 0.576 1
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.2734 0.4096
Trypanosoma brucei monoglyceride lipase, putative 0.0164 0.576 1
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.2734 0.4096
Echinococcus granulosus caspase 3 0.0071 0.1674 0.2149
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1364 0.3192
Trypanosoma cruzi polo-like protein kinase, putative 0.0095 0.2734 0.0173
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0164 0.576 1
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.2734 0.4096
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.0094 0.2681 0.9415
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0095 0.2734 0.1586
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.0094 0.2681 0.5
Echinococcus multilocularis caspase 3 0.0071 0.1674 0.2149
Trichomonas vaginalis conserved hypothetical protein 0.0164 0.576 1
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.0102 0.3046 0.4705
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0102 0.3046 1
Brugia malayi MH2 domain containing protein 0.012 0.3831 0.2856
Trypanosoma brucei monoglyceride lipase, putative 0.0164 0.576 1
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0102 0.3046 0.4705
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0164 0.576 1
Echinococcus granulosus caspase 0.0097 0.2804 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0164 0.576 1
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.2734 0.4096
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.2734 0.4096
Plasmodium falciparum lysophospholipase, putative 0.0164 0.576 1
Brugia malayi glucose-6-phosphate dehydrogenase 0.0094 0.2681 0.1524
Plasmodium falciparum lysophospholipase, putative 0.0164 0.576 1
Loa Loa (eye worm) hypothetical protein 0.0152 0.5227 0.4473
Schistosoma mansoni caspase-3 (C14 family) 0.0097 0.2804 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0164 0.576 1
Trypanosoma cruzi monoglyceride lipase, putative 0.0164 0.576 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0095 0.2734 0.951
Onchocerca volvulus 0.0152 0.5227 1
Loa Loa (eye worm) hypothetical protein 0.0261 1 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1364 0.3192
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.0094 0.2681 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.3831 0.2856
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0095 0.2734 0.951
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0164 0.576 0.5
Brugia malayi sulfakinin receptor protein 0.0261 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0164 0.576 1
Leishmania major monoglyceride lipase, putative 0.0164 0.576 1
Schistosoma mansoni serine/threonine protein kinase 0.0095 0.2734 0.9666
Echinococcus multilocularis caspase 0.0097 0.2804 1
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.2734 0.4096
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0094 0.2681 0.3161
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0097 0.2804 1
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0097 0.2804 1
Mycobacterium ulcerans hypothetical protein 0.0164 0.576 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0164 0.576 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -8.4 Competition with 20 pM [125I]-BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates ChEMBL. 7473557
Ki (binding) = -6.52 Competition with 20 pM [125I]-BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells ChEMBL. 7473557
Log Ki (binding) = 6.52 Competition with 20 pM [125I]-BH-CCK-8S at Cholecystokinin type A receptor binding sites on guinea pig pancreatic cells ChEMBL. 7473557
Log Ki (binding) = 8.4 Competition with 20 pM [125I]-BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates ChEMBL. 7473557

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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