Detailed information for compound 1335360

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 316.754 | Formula: C18H14ClFO2
  • H donors: 1 H acceptors: 2 LogP: 3.84 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C[C@@H](CC(=C1)c1cccc(c1O)Cl)c1ccc(cc1)F
  • InChi: 1S/C18H14ClFO2/c19-17-3-1-2-16(18(17)22)13-8-12(9-15(21)10-13)11-4-6-14(20)7-5-11/h1-7,10,12,22H,8-9H2/t12-/m1/s1
  • InChiKey: BTCUJFOFNQUYJY-GFCCVEGCSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SUMO1/sentrin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum hypothetical protein Get druggable targets OG5_127954 All targets in OG5_127954
Echinococcus granulosus sentrin specific protease 1 Get druggable targets OG5_127954 All targets in OG5_127954
Schistosoma mansoni family C48 unassigned peptidase (C48 family) Get druggable targets OG5_127954 All targets in OG5_127954
Schistosoma japonicum ko:K08592 sentrin-specific protease 1, putative Get druggable targets OG5_127954 All targets in OG5_127954
Plasmodium falciparum sentrin-specific protease 1 Get druggable targets OG5_127954 All targets in OG5_127954
Echinococcus multilocularis sentrin specific protease 1 Get druggable targets OG5_127954 All targets in OG5_127954
Cryptosporidium parvum ULP1 like chllamydin domain containing protease Get druggable targets OG5_127954 All targets in OG5_127954
Babesia bovis ulp1 protease family, C-terminal catalytic domain containing protein Get druggable targets OG5_127954 All targets in OG5_127954
Plasmodium vivax sentrin-specific protease 1, putative Get druggable targets OG5_127954 All targets in OG5_127954
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_127954 All targets in OG5_127954
Plasmodium berghei sentrin-specific protease 1, putative Get druggable targets OG5_127954 All targets in OG5_127954
Candida albicans one of three potential ubiquitin-like protein-specific protease genes Get druggable targets OG5_127954 All targets in OG5_127954
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase Get druggable targets OG5_127954 All targets in OG5_127954
Theileria parva hypothetical protein Get druggable targets OG5_127954 All targets in OG5_127954
Candida albicans one of three potential ubiquitin-like protein-specific protease genes Get druggable targets OG5_127954 All targets in OG5_127954
Plasmodium knowlesi sentrin-specific protease 1, putative Get druggable targets OG5_127954 All targets in OG5_127954
Schistosoma mansoni family C48 unassigned peptidase (C48 family) Get druggable targets OG5_127954 All targets in OG5_127954
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein Get druggable targets OG5_127954 All targets in OG5_127954
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127954 All targets in OG5_127954
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein Get druggable targets OG5_127954 All targets in OG5_127954
Toxoplasma gondii Ulp1 protease family, C-terminal catalytic domain-containing protein Get druggable targets OG5_127954 All targets in OG5_127954
Plasmodium yoelii similar to sentrin/SUMO-specific protease Get druggable targets OG5_127954 All targets in OG5_127954
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0205 0.1223 0.1223
Echinococcus multilocularis geminin 0.0205 0.1223 0.1223
Toxoplasma gondii Ulp1 protease family, C-terminal catalytic domain-containing protein 0.0056 0 0.5
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.127 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.1223 0.1223
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.0056 0 0.5
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.127 1 1
Plasmodium vivax sentrin-specific protease 1, putative 0.0056 0 0.5
Echinococcus granulosus MAP kinase activated protein kinase 2 0.127 1 1
Echinococcus granulosus geminin 0.0205 0.1223 0.1223
Schistosoma mansoni serine/threonine protein kinase 0.127 1 1
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0056 0 0.5
Plasmodium falciparum sentrin-specific protease 1 0.0056 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 1.14 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 2.61 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.0787 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 4.6535 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.581 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 29.081 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) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Saccharomyces cerevisiae ChEMBL23
Plasmodium falciparum ChEMBL23

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.

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