Detailed information for compound 1754922

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 632.147 | Formula: C33H31ClFN5O3S
  • H donors: 1 H acceptors: 4 LogP: 6.55 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN1CCCN(CC1)S(=O)(=O)c1ccc(cc1)c1ccc2c(c1)c(ncn2)Nc1ccc(c(c1)Cl)OCc1cccc(c1)F
  • InChi: 1S/C33H31ClFN5O3S/c1-39-14-3-15-40(17-16-39)44(41,42)28-10-6-24(7-11-28)25-8-12-31-29(19-25)33(37-22-36-31)38-27-9-13-32(30(34)20-27)43-21-23-4-2-5-26(35)18-23/h2,4-13,18-20,22H,3,14-17,21H2,1H3,(H,36,37,38)
  • InChiKey: IBBSWJLETJHCAU-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
Onchocerca volvulus 0.0255655 0.00690729 0.301533
Onchocerca volvulus 0.0315002 0.0229073 1
Brugia malayi Trypsin family protein 0.0315002 0.0229073 1
Onchocerca volvulus 0.0255655 0.00690729 0.301533
Onchocerca volvulus 0.0255655 0.00690729 0.301533
Loa Loa (eye worm) hypothetical protein 0.0315002 0.0229073 1
Onchocerca volvulus 0.0255655 0.00690729 0.301533
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0315002 0.0229073 0.5
Loa Loa (eye worm) hypothetical protein 0.0315002 0.0229073 1
Onchocerca volvulus 0.0255655 0.00690729 0.301533
Toxoplasma gondii PAN domain-containing protein 0.393922 1 1
Onchocerca volvulus 0.0255655 0.00690729 0.301533
Onchocerca volvulus 0.0255655 0.00690729 0.301533
Onchocerca volvulus 0.0255655 0.00690729 0.301533
Onchocerca volvulus 0.0255655 0.00690729 0.301533
Onchocerca volvulus 0.0255655 0.00690729 0.301533
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0315002 0.0229073 0.5
Onchocerca volvulus 0.0255655 0.00690729 0.301533
Toxoplasma gondii PAN domain-containing protein 0.393922 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.046 uM Antiparasite activity against Plasmodium falciparum D6 assessed as growth inhibition incubated for 72 hrs by SYBR green fluorescence assay ChEMBL. 26087257
EC50 (functional) = 0.51 uM Antiparasite activity against Trypanosoma cruzi Tulahuen expressing beta-galactosidase assessed as growth inhibition incubated for 96 hrs by CPRG dye based assay ChEMBL. 26087257
EC50 (functional) = 0.81 uM Antiparasite activity against Trypanosoma brucei 427 assessed as growth inhibition incubated for 48 hrs by PrestoBlue based fluorescence assay ChEMBL. 26087257
EC50 (functional) = 0.81 uM Antitrypanosomal activity against bloodstream form Trypanosoma brucei brucei Lister 427 after 48 hrs by hemocytometer ChEMBL. 23597080
EC50 (functional) = 3.6 uM Antiparasite activity against Leishmania major promastigotes assessed as growth inhibition incubated for 44 hrs by alamar blue dye based fluorescence assay ChEMBL. 26087257
GI (functional) > 65 % Antiparasite activity against Trypanosoma cruzi Tulahuen expressing beta-galactosidase assessed as growth inhibition at 10 uM incubated for 96 hrs by CPRG dye based assay ChEMBL. 26087257
IC50 (ADMET) = 1.81 uM Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay ChEMBL. 23597080
TC50 (ADMET) = 1.1 uM Toxicity against human HepG2 cells incubated for 48 hrs by MTT assay ChEMBL. 26087257

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Leishmania major ChEMBL23 26087257
Homo sapiens ChEMBL23 23597080
Trypanosoma brucei ChEMBL23 26087257
Trypanosoma cruzi ChEMBL23 26087257
Trypanosoma brucei gambiense 23597080
Plasmodium falciparum 26087257

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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