Detailed information for compound 1825467

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 645.811 | Formula: C35H43N5O5S
  • H donors: 1 H acceptors: 4 LogP: 4.18 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)C1CC1(Cn1c2c(C2CCCCC2)c2c1cc(cc2)C(=O)NS(=O)(=O)N(C)C)C(=O)N1C2CN(CC1C2)C
  • InChi: 1S/C35H43N5O5S/c1-37(2)46(43,44)36-33(41)22-10-12-27-30(14-22)39-20-35(34(42)40-23-15-24(40)19-38(3)18-23)17-29(35)28-16-25(45-4)11-13-26(28)32(39)31(27)21-8-6-5-7-9-21/h10-14,16,21,23-24,29H,5-9,15,17-20H2,1-4H3,(H,36,41)
  • InChiKey: SSVBJRBZPBDWRB-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Leishmania major isocitrate dehydrogenase, putative 0.0254 0.117 0.1152
Echinococcus granulosus family S10 non peptidase ue S10 family 0.0902 0.4277 0.4271
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.0902 0.4277 0.4271
Brugia malayi Serine carboxypeptidase F41C3.5 precursor 0.1001 0.4752 0.4746
Trypanosoma brucei isocitrate dehydrogenase, putative 0.2095 1 1
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.1001 0.4752 0.4746
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0021 0.0021
Toxoplasma gondii isocitrate dehydrogenase 0.2095 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.0011 0.0011
Schistosoma mansoni lysosomal protective protein precursor (cathepsin A) (carboxypeptidase 0.0099 0.0424 0.0413
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0254 0.117 0.116
Entamoeba histolytica tartrate dehydrogenase, putative 0.0254 0.117 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.0163 0.0152
Brugia malayi Cytochrome P450 family protein 0.0015 0.0021 0.0009
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.2095 1 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.1001 0.4752 0.4741
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0254 0.117 0.116
Brugia malayi Probable isocitrate dehydrogenase 0.0254 0.117 0.116
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0254 0.117 0.116
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.2095 1 1
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.1001 0.4752 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.2095 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0163 0.0163
Loa Loa (eye worm) hypothetical protein 0.0039 0.0135 0.0135
Loa Loa (eye worm) CYP4Cod1 0.0015 0.0021 0.0021
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0254 0.117 0.5
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0254 0.117 1
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0254 0.117 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.2095 1 1
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0254 0.117 1
Echinococcus multilocularis lysosomal protective protein 0.1001 0.4752 0.4746
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0254 0.117 0.116
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0021 0.0021
Echinococcus granulosus lysosomal protective protein 0.1001 0.4752 0.4746
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.1001 0.4752 0.4741
Loa Loa (eye worm) isocitrate dehydrogenase 0.2095 1 1
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.1001 0.4752 0.4741
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.1001 0.4752 0.4741
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0254 0.117 0.116
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0254 0.117 0.116
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.1001 0.4752 0.4741
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.0254 0.117 0.117
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2095 1 1
Brugia malayi Probable isocitrate dehydrogenase 0.0254 0.117 0.116
Brugia malayi Cytochrome P450 family protein 0.0015 0.0021 0.0009
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.0163 0.0152
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2095 1 1
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0254 0.117 0.116
Schistosoma mansoni unc-13 (munc13) 0.0254 0.117 0.116
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2095 1 1
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0254 0.117 0.116
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.2095 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2095 1 1
Brugia malayi Isocitrate dehydrogenase 0.2095 1 1
Echinococcus multilocularis isocitrate dehydrogenase 0.2095 1 1
Schistosoma mansoni isocitrate dehydrogenase 0.0254 0.117 0.116
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.1001 0.4752 0.4746
Loa Loa (eye worm) hypothetical protein 0.0254 0.117 0.117
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0183 0.0172
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.1001 0.4752 0.4741
Toxoplasma gondii isocitrate dehydrogenase 0.2095 1 0.5
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.2095 1 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.0163 0.0152
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.1001 0.4752 0.4741
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.1001 0.4752 0.4741
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0183 0.0172
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.2095 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2095 1 1
Loa Loa (eye worm) hypothetical protein 0.1001 0.4752 0.4752
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2095 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 50 uM Transactivation of human PXR expressed in human HepG2 cells by luciferase reporter gene assay ChEMBL. 24397558
Stabilty (ADMET) = 100 % Metabolic stability in human liver microsomes assessed as compound remaining ChEMBL. 24397558

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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