Detailed information for compound 1396860

Basic information

Technical information
  • TDR Targets ID: 1396860
  • Name: MLS001004601
  • MW: 377.367 | Formula: C18H20FN3O5
  • H donors: 1 H acceptors: 4 LogP: 2.38 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Cn1c(N)c(C(=O)COC(=O)c2ccc(cc2)F)c(=O)n(c1=O)C)C
  • InChi: 1S/C18H20FN3O5/c1-10(2)8-22-15(20)14(16(24)21(3)18(22)26)13(23)9-27-17(25)11-4-6-12(19)7-5-11/h4-7,10H,8-9,20H2,1-3H3
  • InChiKey: GOAVWQYZTVDZMN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • SMR000348104
  • T5226801
  • ZINC02622106

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Sus scrofa Calpain 2 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Calpain-1 catalytic subunit, putative Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus multilocularis calpain A Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma mansoni family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Onchocerca volvulus Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus calpain A Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma mansoni family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus family C2 unassigned peptidase C02 family Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K08585 calpain, invertebrate, putative Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus multilocularis calpain family protein 1, d Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Calpain-A, putative Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni calpain C (C02 family) Calpain 2   324 aa 319 aa 27.3 %
Echinococcus multilocularis hypothetical protein Calpain 2   324 aa 297 aa 27.9 %
Echinococcus multilocularis calpain Calpain 2   324 aa 320 aa 31.9 %
Echinococcus granulosus calpain A Calpain 2   324 aa 297 aa 27.6 %
Schistosoma japonicum Calpain-9, putative Calpain 2   324 aa 275 aa 27.6 %
Schistosoma mansoni calpain (C02 family) Calpain 2   324 aa 318 aa 24.2 %
Plasmodium vivax hypothetical protein, conserved Calpain 2   324 aa 277 aa 19.9 %
Echinococcus granulosus calpain Calpain 2   324 aa 322 aa 31.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni lamin 0.0033 0.2927 0.2927
Trypanosoma brucei calpain-like protein, putative 0.0023 0.1573 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0419 0.0445
Trypanosoma brucei calpain-like protein, putative 0.0023 0.1573 0.5
Echinococcus multilocularis calpain 0.0023 0.1573 0.1573
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0023 0.1573 0.5
Schistosoma mansoni calpain C (C02 family) 0.0023 0.1573 0.1573
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0023 0.1573 0.5
Leishmania major kinesin, putative 0.0023 0.1573 0.5
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0023 0.1573 0.5
Echinococcus granulosus intermediate filament protein 0.0033 0.2927 0.2927
Echinococcus multilocularis lamin 0.0033 0.2927 0.2927
Schistosoma mansoni calpain-7 (C02 family) 0.0023 0.1573 0.1573
Loa Loa (eye worm) hypothetical protein 0.0032 0.2841 0.3014
Brugia malayi calpain family protein 1 0.0078 0.9429 1
Trypanosoma cruzi kinesin, putative 0.0023 0.1573 0.5
Entamoeba histolytica protein kinase, putative 0.0023 0.1573 0.5
Brugia malayi intermediate filament protein 0.0033 0.2927 0.3104
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0023 0.1573 0.5
Plasmodium vivax calpain, putative 0.0023 0.1573 0.5
Brugia malayi calpain 7 0.0023 0.1573 0.1669
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0023 0.1573 0.5
Echinococcus multilocularis calpain family protein 1, d 0.0055 0.6101 0.6101
Schistosoma mansoni calpain (C02 family) 0.0023 0.1573 0.1573
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0023 0.1573 0.5
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0023 0.1573 0.5
Schistosoma mansoni Mername-AA248 (C02 family) 0.0023 0.1573 0.1573
Loa Loa (eye worm) calpain family protein 1 0.0055 0.6101 0.6471
Brugia malayi calpain 5 0.0023 0.1573 0.1669
Loa Loa (eye worm) calpain 0.0023 0.1573 0.1669
Trypanosoma brucei calpain-like protein, putative 0.0023 0.1573 0.5
Onchocerca volvulus 0.0033 0.2927 0.4798
Entamoeba histolytica calpain large subunit domain III containing protein 0.0023 0.1573 0.5
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0753 0.0799
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0023 0.1573 0.5
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0023 0.1573 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.0505 0.0535
Onchocerca volvulus 0.0055 0.6101 1
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0016 0.0505 0.0505
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0753 0.0799
Loa Loa (eye worm) calpain family protein 1 0.0078 0.9429 1
Schistosoma mansoni intermediate filament proteins 0.0033 0.2927 0.2927
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0023 0.1573 0.5
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0016 0.0505 0.0505
Schistosoma mansoni calpain-7 (C02 family) 0.0023 0.1573 0.1573
Loa Loa (eye worm) intermediate filament protein 0.0033 0.2927 0.3104
Echinococcus multilocularis lamin dm0 0.0033 0.2927 0.2927
Echinococcus multilocularis calpain 5 0.0023 0.1573 0.1573
Loa Loa (eye worm) hypothetical protein 0.0055 0.6101 0.6471
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0023 0.1573 0.5
Echinococcus multilocularis musashi 0.0033 0.2927 0.2927
Loa Loa (eye worm) hypothetical protein 0.0033 0.2927 0.3104
Echinococcus granulosus calpain 0.0023 0.1573 0.1573
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0023 0.1573 0.5
Loa Loa (eye worm) hypothetical protein 0.0078 0.9429 1
Echinococcus multilocularis calpain 7 (C02 family) 0.0023 0.1573 0.1573
Onchocerca volvulus 0.0033 0.2927 0.4798
Echinococcus granulosus calpain 5 0.0023 0.1573 0.1573
Trypanosoma brucei antigen, putative 0.0023 0.1573 0.5
Schistosoma mansoni lamin 0.0033 0.2927 0.2927
Echinococcus granulosus calpain 7 C02 family 0.0023 0.1573 0.1573
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.2927 0.3104
Loa Loa (eye worm) hypothetical protein 0.0015 0.0419 0.0445
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0023 0.1573 0.5
Echinococcus granulosus lamin dm0 0.0033 0.2927 0.2927
Trypanosoma brucei kinesin, putative 0.0023 0.1573 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.2927 0.3104
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0023 0.1573 0.5
Echinococcus multilocularis hypothetical protein 0.0023 0.1573 0.1573
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0023 0.1573 0.5
Echinococcus granulosus calpain A 0.0023 0.1573 0.1573
Trypanosoma cruzi kinesin, putative 0.0023 0.1573 0.5
Loa Loa (eye worm) calpain 5 0.0023 0.1573 0.1669
Loa Loa (eye worm) hypothetical protein 0.0055 0.6101 0.6471
Echinococcus granulosus lamin 0.0033 0.2927 0.2927
Trypanosoma brucei calpain-like protein, putative 0.0023 0.1573 0.5
Loa Loa (eye worm) hypothetical protein 0.0078 0.9429 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0078 0.9429 0.9429
Brugia malayi calpain family protein 1 0.0078 0.9429 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.796745097 um PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)] ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.0999 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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