Detailed information for compound 206448

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 644.163 | Formula: C34H38ClN7O4
  • H donors: 1 H acceptors: 4 LogP: 6.29 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)N1[C@@H](CC(=O)c2c(N(C(=O)[C@H]1CC13CC4CC(C3)CC(C1)C4)Cc1ccccc1Cl)cccc2)C(=O)NCC1N=NN=N1
  • InChi: 1S/C34H38ClN7O4/c1-20(43)42-28(32(45)36-18-31-37-39-40-38-31)13-30(44)25-7-3-5-9-27(25)41(19-24-6-2-4-8-26(24)35)33(46)29(42)17-34-14-21-10-22(15-34)12-23(11-21)16-34/h2-9,21-23,28-29,31H,10-19H2,1H3,(H,36,45)/t21?,22?,23?,28-,29+,34?/m0/s1
  • InChiKey: HEECQUOGFVNUCD-FKVSENEQSA-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

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0202 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0881 0.0848
Trypanosoma brucei hexokinase 0.0088 0.3472 0.3448
Echinococcus granulosus dna polymerase eta 0.0071 0.2488 0.1763
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.007 0.2449 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.007 0.2449 0.5
Loa Loa (eye worm) hypothetical protein 0.0055 0.1591 0.1591
Mycobacterium ulcerans flavoprotein disulfide reductase 0.007 0.2449 1
Brugia malayi hexokinase 0.0088 0.3472 0.3472
Toxoplasma gondii hexokinase 0.0088 0.3472 0.3448
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.007 0.2449 0.2422
Plasmodium vivax thioredoxin reductase, putative 0.0202 1 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.2488 0.2488
Onchocerca volvulus 0.0088 0.3472 1
Leishmania major DNA polymerase eta, putative 0.0041 0.0808 0.0776
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0881 0.0848
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.007 0.2449 0.172
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.007 0.2449 0.2422
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0881 0.0848
Brugia malayi hypothetical protein 0.0028 0.0035 0.0035
Trichomonas vaginalis mercuric reductase, putative 0.007 0.2449 1
Loa Loa (eye worm) thioredoxin reductase 0.0202 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.0881 0.0848
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.007 0.2449 0.172
Leishmania major hexokinase, putative 0.0088 0.3472 0.3448
Loa Loa (eye worm) hypothetical protein 0.0028 0.0043 0.0043
Brugia malayi Thioredoxin reductase 0.0202 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.0881 0.0848
Echinococcus granulosus hexokinase 0.0088 0.3472 0.2841
Leishmania major acetoin dehydrogenase e3 component-like protein 0.007 0.2449 0.2422
Trichomonas vaginalis glutathione reductase, putative 0.007 0.2449 1
Leishmania major DNA polymerase eta, putative 0.0071 0.2488 0.2462
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0051 0.1386 0.1386
Loa Loa (eye worm) hypothetical protein 0.006 0.1873 0.1873
Echinococcus multilocularis hexokinase 0.0088 0.3472 0.2841
Trypanosoma cruzi trypanothione reductase, putative 0.007 0.2449 0.2422
Echinococcus multilocularis hexokinase 0.0088 0.3472 0.2841
Leishmania major dihydrolipoamide dehydrogenase, putative 0.007 0.2449 0.2422
Plasmodium falciparum thioredoxin reductase 0.007 0.2449 0.2422
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.007 0.2449 0.5
Echinococcus granulosus geminin 0.0187 0.9139 0.9056
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.007 0.2449 0.2422
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.007 0.2449 0.2422
Plasmodium vivax hexokinase, putative 0.0088 0.3472 0.3448
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.007 0.2449 0.2449
Trypanosoma brucei DNA polymerase kappa, putative 0.0029 0.0124 0.0089
Echinococcus granulosus hexokinase type 2 0.0088 0.3472 0.2841
Mycobacterium tuberculosis Probable oxidoreductase 0.007 0.2449 0.172
Schistosoma mansoni hexokinase 0.0088 0.3472 0.3058
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.007 0.2449 0.2422
Trypanosoma brucei unspecified product 0.0029 0.0124 0.0089
Echinococcus multilocularis hexokinase 0.0088 0.3472 0.2841
Leishmania major trypanothione reductase 0.0202 1 1
Brugia malayi hexokinase type II 0.0028 0.0043 0.0043
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0881 0.0848
Loa Loa (eye worm) hypothetical protein 0.0028 0.0043 0.0043
Onchocerca volvulus 0.0088 0.3472 1
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.007 0.2449 0.2422
Loa Loa (eye worm) hexokinase 0.0088 0.3472 0.3472
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.1591 0.1591
Echinococcus multilocularis geminin 0.0187 0.9139 0.9056
Toxoplasma gondii thioredoxin reductase 0.0202 1 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0202 1 1
Schistosoma mansoni DNA polymerase eta 0.0071 0.2488 0.2013
Brugia malayi Hexokinase family protein 0.0088 0.3472 0.3472
Toxoplasma gondii NADPH-glutathione reductase 0.007 0.2449 0.2422
Echinococcus granulosus hexokinase 0.0088 0.3472 0.2841
Trypanosoma cruzi hexokinase, putative 0.0088 0.3472 0.3448
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.007 0.2449 0.2422
Plasmodium falciparum glutathione reductase 0.007 0.2449 0.2422
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.007 0.2449 0.2422
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.007 0.2449 0.2422
Schistosoma mansoni terminal deoxycytidyl transferase 0.0042 0.0881 0.0303
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0595 0.0595
Leishmania major DNA polymerase kappa, putative 0.0042 0.0881 0.0848
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.007 0.2449 0.1971
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0881 0.0848
Loa Loa (eye worm) hypothetical protein 0.0038 0.0595 0.0595
Trypanosoma brucei unspecified product 0.0029 0.0124 0.0089
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0042 0.0881 0.0848
Trypanosoma brucei DNA polymerase IV, putative 0.0042 0.0881 0.0848
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.007 0.2449 0.172
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.0881 0.0848
Echinococcus granulosus thioredoxin glutathione reductase 0.0202 1 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.007 0.2449 0.2422
Onchocerca volvulus 0.0088 0.3472 1
Echinococcus multilocularis dna polymerase eta 0.0071 0.2488 0.1763
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0881 0.0848
Trypanosoma brucei trypanothione reductase 0.0202 1 1
Brugia malayi Hexokinase family protein 0.0055 0.1598 0.1598
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.007 0.2449 0.2422
Entamoeba histolytica hexokinase 1 0.0088 0.3472 1
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.007 0.2449 0.2422
Trypanosoma brucei DNA polymerase kappa, putative 0.0029 0.0124 0.0089
Loa Loa (eye worm) glutathione reductase 0.0202 1 1
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.007 0.2449 0.2422
Trypanosoma brucei DNA polymerase kappa, putative 0.0029 0.0124 0.0089
Schistosoma mansoni hypothetical protein 0.0187 0.9139 0.9085
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.007 0.2449 0.2422
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.007 0.2449 0.2422
Plasmodium falciparum hexokinase 0.0088 0.3472 0.3448
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.1591 0.1591
Loa Loa (eye worm) hexokinase 0.0088 0.3472 0.3472
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0881 0.0848
Treponema pallidum hexokinase (hxk) 0.0088 0.3472 1
Echinococcus granulosus hexokinase 0.0088 0.3472 0.2841
Brugia malayi ImpB/MucB/SamB family protein 0.0071 0.2488 0.2488
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.007 0.2449 0.172
Echinococcus multilocularis hexokinase type 2 0.0088 0.3472 0.2841
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.007 0.2449 0.2422
Trypanosoma cruzi hexokinase, putative 0.0088 0.3472 0.3448
Trypanosoma brucei DNA polymerase eta, putative 0.0071 0.2488 0.2462
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0881 0.0848
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0041 0.0808 0.0776
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0042 0.0881 0.0881
Trypanosoma cruzi DNA polymerase eta, putative 0.0071 0.2488 0.2462
Loa Loa (eye worm) hypothetical protein 0.0028 0.0035 0.0035
Brugia malayi ImpB/MucB/SamB family protein 0.0042 0.0881 0.0881
Leishmania major hexokinase, putative 0.0088 0.3472 0.3448
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0051 0.1386 0.1386
Plasmodium falciparum thioredoxin reductase 0.0202 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0042 0.0881 0.0848
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.007 0.2449 0.2422
Plasmodium vivax glutathione reductase, putative 0.0202 1 1
Trypanosoma brucei hexokinase, putative 0.0088 0.3472 0.3448
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.007 0.2449 0.2422
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0881 0.0848
Trypanosoma cruzi trypanothione reductase, putative 0.0202 1 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.007 0.2449 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.007 0.2449 0.172
Trypanosoma brucei hexokinase 0.0088 0.3472 0.3448
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.1591 0.1591
Trypanosoma cruzi DNA polymerase eta, putative 0.0041 0.0808 0.0776
Trypanosoma brucei DNA polymerase IV, putative 0.0042 0.0881 0.0848
Plasmodium falciparum glutathione reductase 0.0202 1 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0042 0.0881 0.0303
Leishmania major dihydrolipoamide dehydrogenase, putative 0.007 0.2449 0.2422
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.007 0.2449 0.5
Loa Loa (eye worm) hexokinase 0.0055 0.1598 0.1598
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.007 0.2449 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.0881 0.0848
Trypanosoma brucei unspecified product 0.0042 0.0881 0.0848
Loa Loa (eye worm) hexokinase type II 0.0088 0.3472 0.3472
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.007 0.2449 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0042 0.0881 0.0848
Schistosoma mansoni hypothetical protein 0.0187 0.9139 0.9085
Entamoeba histolytica hexokinase 2 0.0088 0.3472 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -7.01 Displacement of binding of [125I]-CCK-8S to Cholecystokinin type B receptor in mouse cerebral cortex homogenates ChEMBL. 11000006
Log Ki (binding) = 7.01 Displacement of binding of [125I]-CCK-8S to Cholecystokinin type B receptor in mouse cerebral cortex homogenates ChEMBL. 11000006
pKB (binding) = 7.49 In vitro binding affinity for pentagastrin by Cholecystokinin type B receptor, assayed by pentagastrin stimulated acid secretion in an isolated perfused rat stomach ChEMBL. 11000006
pKB (binding) = 7.49 In vitro binding affinity for pentagastrin by Cholecystokinin type B receptor, assayed by pentagastrin stimulated acid secretion in an isolated perfused rat stomach ChEMBL. 11000006

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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