Detailed information for compound 1803032

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 694.055 | Formula: C34H44BClF3N3O4S
  • H donors: 2 H acceptors: 2 LogP: 7.27 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: NCCCC[C@@H](B1O[C@H]2[C@](O1)(C)[C@H]1C[C@@H](C2)C1(C)C)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(c1)Sc1ccccc1C(F)(F)F.Cl
  • InChi: 1S/C34H43BF3N3O4S.ClH/c1-32(2)22-19-27(32)33(3)28(20-22)44-35(45-33)29(15-6-7-16-39)40-30(42)25-13-9-17-41(25)31(43)21-10-8-11-23(18-21)46-26-14-5-4-12-24(26)34(36,37)38;/h4-5,8,10-12,14,18,22,25,27-29H,6-7,9,13,15-17,19-20,39H2,1-3H3,(H,40,42);1H/t22-,25-,27-,28+,29-,33-;/m0./s1
  • InChiKey: VTPWQSCZASUGBW-KTVMJBIASA-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 coagulation factor II (thrombin) Starlite/ChEMBL No 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
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0263 0.0893 0.5
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0263 0.0893 0.0893
Brugia malayi Isocitrate dehydrogenase 0.2169 1 1
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0263 0.0893 0.0893
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.2169 1 1
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.0263 0.0893 0.0893
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0121 0.0212 0.0212
Schistosoma mansoni metabotropic glutamate receptor 0.1543 0.7007 0.7007
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0185 0.0521 0.0521
Toxoplasma gondii isocitrate dehydrogenase 0.2169 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0121 0.0212 0.0212
Loa Loa (eye worm) isocitrate dehydrogenase 0.2169 1 1
Loa Loa (eye worm) hypothetical protein 0.0263 0.0893 0.0893
Echinococcus multilocularis isocitrate dehydrogenase 0.2169 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2169 1 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.023 0.0732 0.0732
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0263 0.0893 0.0893
Loa Loa (eye worm) hypothetical protein 0.023 0.0732 0.0732
Brugia malayi Probable isocitrate dehydrogenase 0.0263 0.0893 0.0893
Entamoeba histolytica tartrate dehydrogenase, putative 0.0263 0.0893 0.5
Loa Loa (eye worm) glutamate receptor 0.0121 0.0212 0.0212
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.2169 1 1
Loa Loa (eye worm) glutamate receptor 0.0185 0.0521 0.0521
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2169 1 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.2169 1 1
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0263 0.0893 0.0893
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.2169 1 0.5
Brugia malayi Probable isocitrate dehydrogenase 0.0263 0.0893 0.0893
Schistosoma mansoni isocitrate dehydrogenase 0.0263 0.0893 0.0893
Brugia malayi metabotropic glutamate receptor type 2 0.023 0.0732 0.0732
Toxoplasma gondii isocitrate dehydrogenase 0.2169 1 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.2169 1 0.5
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0263 0.0893 0.0893
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2169 1 0.5
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0263 0.0893 0.5
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0263 0.0893 0.0893
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.2169 1 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2169 1 0.5
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0263 0.0893 0.0893
Onchocerca volvulus Poor gastrulation protein homolog 0.0077 0 0.5
Brugia malayi Receptor family ligand binding region containing protein 0.0121 0.0212 0.0212
Echinococcus granulosus metabotropic glutamate receptor 5 0.023 0.0732 0.0732
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.2169 1 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.0121 0.0212 0.0212
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0121 0.0212 0.0212
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0077 0 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2169 1 1
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0263 0.0893 0.0893
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0263 0.0893 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.2169 1 0.5
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0263 0.0893 0.5
Schistosoma mansoni unc-13 (munc13) 0.0263 0.0893 0.0893
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2169 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.45 nM Binding affinity to human thrombin. ChEMBL. No reference

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

No literature references available for this target.

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