Detailed information for compound 1511142

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 499.515 | Formula: C23H22FN5O5S
  • H donors: 0 H acceptors: 6 LogP: 1.49 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: FCCn1nnc(c1)CN1C(=O)C(=O)c2c1ccc(c2)S(=O)(=O)N1CC[C@H]1COc1ccccc1
  • InChi: 1S/C23H22FN5O5S/c24-9-11-27-13-16(25-26-27)14-28-21-7-6-19(12-20(21)22(30)23(28)31)35(32,33)29-10-8-17(29)15-34-18-4-2-1-3-5-18/h1-7,12-13,17H,8-11,14-15H2/t17-/m0/s1
  • InChiKey: RVXFIJCZJQLWSY-KRWDZBQOSA-N  

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 caspase 6, apoptosis-related cysteine peptidase Starlite/ChEMBL References
Homo sapiens caspase 3, apoptosis-related cysteine peptidase Starlite/ChEMBL References
Homo sapiens caspase 7, apoptosis-related cysteine peptidase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma japonicum ko:K04397 caspase 7, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma japonicum ko:K02187 caspase 3, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus granulosus caspase Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma mansoni caspase-3 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis caspase Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma mansoni caspase-7 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus granulosus caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cell death protein 3 precursor caspase 6, apoptosis-related cysteine peptidase 293 aa 270 aa 34.4 %
Brugia malayi Cell death protein 3 precursor caspase 7, apoptosis-related cysteine peptidase 303 aa 256 aa 37.1 %
Brugia malayi Cell death protein 3 precursor caspase 3, apoptosis-related cysteine peptidase 277 aa 253 aa 38.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.3102 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0025 0.0313 0.0313
Echinococcus granulosus caspase 3 0.0176 0.6224 0.6224
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0087 0.2734 0.2734
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0081 0.251 0.8092
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0096 0.3102 1
Schistosoma mansoni voltage-gated potassium channel 0.0095 0.3047 0.3047
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.3102 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0081 0.251 0.8092
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0096 0.3102 1
Trypanosoma cruzi metacaspase 5, putative 0.0096 0.3102 0.5
Echinococcus granulosus caspase 8 0.0096 0.3102 0.3102
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0096 0.3102 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.3102 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.3102 1
Leishmania major metacaspase, putative 0.0096 0.3102 0.5
Brugia malayi Cell death protein 3 precursor 0.0096 0.3102 1
Echinococcus multilocularis caspase 8 0.0096 0.3102 0.3102
Echinococcus granulosus voltage gated potassium channel 0.0025 0.0313 0.0313
Echinococcus multilocularis voltage gated potassium channel 0.0025 0.0313 0.0313
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0087 0.2734 0.2734
Plasmodium vivax hypothetical protein, conserved 0.0096 0.3102 0.5
Trypanosoma cruzi metacaspase, putative 0.0096 0.3102 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.3102 1
Trypanosoma brucei Metacaspase-4 0.0096 0.3102 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0096 0.3102 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.3102 1
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0096 0.3102 0.5
Trypanosoma brucei metacaspase MCA3 0.0096 0.3102 0.5
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0096 0.3102 0.3102
Schistosoma mansoni caspase-7 (C14 family) 0.0096 0.3102 0.3102
Loa Loa (eye worm) hypothetical protein 0.0075 0.2284 0.7364
Plasmodium falciparum metacaspase-like protein 0.0096 0.3102 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0025 0.0313 0.0313
Echinococcus granulosus caspase 2 0.0096 0.3102 0.3102
Echinococcus multilocularis caspase 2 0.0096 0.3102 0.3102
Plasmodium vivax metacaspase 1, putative 0.0096 0.3102 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0096 0.3102 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.3102 1
Trichomonas vaginalis conserved hypothetical protein 0.0096 0.3102 1
Trypanosoma brucei metacaspase MCA2 0.0096 0.3102 0.5
Onchocerca volvulus Cell death protein 3 homolog 0.0096 0.3102 0.5
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0096 0.3102 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0096 0.3102 1
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0096 0.3102 0.5
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0096 0.3102 0.5
Trypanosoma cruzi metacaspase, putative 0.0096 0.3102 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0025 0.0313 0.0313
Schistosoma mansoni voltage-gated potassium channel 0.0025 0.0313 0.0313
Trypanosoma cruzi metacaspase, putative 0.0096 0.3102 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0096 0.3102 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0087 0.2734 0.8815
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0025 0.0313 0.101
Trypanosoma cruzi metacaspase, putative 0.0096 0.3102 0.5
Plasmodium falciparum metacaspase 1 0.0096 0.3102 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0096 0.3102 1
Echinococcus multilocularis caspase 3 0.0176 0.6224 0.6224
Loa Loa (eye worm) hypothetical protein 0.0025 0.0313 0.101
Trypanosoma brucei metacaspase 5, putative 0.0096 0.3102 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0096 0.3102 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0087 0.2734 0.8815
Schistosoma mansoni voltage-gated potassium channel 0.0095 0.3047 0.3047
Trypanosoma cruzi metacaspase 5, putative 0.0096 0.3102 0.5
Trypanosoma brucei metacaspase 0.0096 0.3102 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.8 uM Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by microplate fluorescence assay ChEMBL. 21441025
IC50 (binding) = 11 nM Inhibition of human caspase 3 by fluorometric assay ChEMBL. 21441025
IC50 (binding) = 18 nM Inhibition of caspase 7 by fluorometric assay ChEMBL. 21441025
IC50 (binding) = 6950 nM Inhibition of caspase 6 by fluorometric assay ChEMBL. 21441025
IC50 (binding) > 20000 nM Inhibition of caspase 1 by fluorometric assay ChEMBL. 21441025
IC50 (binding) > 50000 nM Inhibition of caspase 8 by fluorometric assay ChEMBL. 21441025

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.