Detailed information for compound 1009820

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.899 | Formula: C20H19ClFN3O4S
  • H donors: 3 H acceptors: 4 LogP: 2.76 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)CCNC(=O)c1[nH]c2c(c1S(=O)(=O)c1cc(C)cc(c1)C)c(F)c(cc2)Cl
  • InChi: 1S/C20H19ClFN3O4S/c1-10-7-11(2)9-12(8-10)30(28,29)19-16-14(4-3-13(21)17(16)22)25-18(19)20(27)24-6-5-15(23)26/h3-4,7-9,25H,5-6H2,1-2H3,(H2,23,26)(H,24,27)
  • InChiKey: RDHOEFVZKJXQAV-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
Loa Loa (eye worm) heterochromatin protein 1 0.0073 0.2059 0.2059
Brugia malayi Carboxylesterase family protein 0.0214 1 1
Schistosoma mansoni hypothetical protein 0.0177 0.792 0.792
Loa Loa (eye worm) hypothetical protein 0.0092 0.3143 0.3143
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0044 0.0435 1
Schistosoma mansoni chromobox protein 0.0073 0.2059 0.2059
Trichomonas vaginalis chromobox protein, putative 0.0073 0.2059 1
Schistosoma mansoni chromobox protein 0.0073 0.2059 0.2059
Echinococcus granulosus chromobox protein 1 0.0073 0.2059 0.2059
Loa Loa (eye worm) carboxylesterase 0.0214 1 1
Echinococcus multilocularis chromobox protein 1 0.0073 0.2059 0.2059
Echinococcus multilocularis carboxylesterase 5A 0.0214 1 1
Schistosoma mansoni hypothetical protein 0.0177 0.792 0.792
Echinococcus granulosus carboxylesterase 5A 0.0214 1 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0261 0.5995
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0214 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0214 1 1
Echinococcus granulosus acetylcholinesterase 0.0214 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0036 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0036 0 0.5
Echinococcus multilocularis chromobox protein 1 0.0073 0.2059 0.2059
Brugia malayi chromobox protein homolog 3 0.0041 0.0261 0.0261
Echinococcus multilocularis geminin 0.0177 0.792 0.792
Echinococcus granulosus geminin 0.0177 0.792 0.792
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0261 0.1266
Loa Loa (eye worm) hypothetical protein 0.0214 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0261 0.1266
Echinococcus multilocularis acetylcholinesterase 0.0214 1 1
Loa Loa (eye worm) hypothetical protein 0.0214 1 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.3143 0.3143
Trichomonas vaginalis chromobox protein, putative 0.0044 0.0435 0.2112
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0036 0 0.5
Schistosoma mansoni eyes absent homolog 0.0092 0.3143 0.3143
Echinococcus multilocularis acetylcholinesterase 0.0214 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0261 0.0261
Mycobacterium ulcerans carboxylesterase, LipT 0.0036 0 0.5
Trichomonas vaginalis chromobox protein, putative 0.0044 0.0435 0.2112
Echinococcus granulosus acetylcholinesterase 0.0214 1 1
Brugia malayi Heterochromatin protein 1 0.0073 0.2059 0.2059
Brugia malayi hypothetical protein 0.0092 0.3143 0.3143
Echinococcus granulosus chromobox protein 1 0.0073 0.2059 0.2059
Trichomonas vaginalis chromobox protein, putative 0.0073 0.2059 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 30 uM Antiproliferative activity against human CEM cells after 3 days ChEMBL. 19281225
IC50 (ADMET) = 42 uM Antiproliferative activity against mouse L1210 cells after 2 days ChEMBL. 19281225
MCC (ADMET) = 100 uM Cytotoxicity against human HeLa cells assessed as drug level causing microscopically detectable alteration of normal cell morphology after 3 days ChEMBL. 19281225
MCC (ADMET) = 100 uM Cytotoxicity against human HEL cells assessed as drug level causing microscopically detectable alteration of normal cell morphology after 3 days ChEMBL. 19281225

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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