Detailed information for compound 1521431

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 447.975 | Formula: C23H26ClNO4S
  • H donors: 1 H acceptors: 4 LogP: 5.6 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCC[C@@H]1C=C([C@@H](N1S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)Cl)C(=O)O
  • InChi: 1S/C23H26ClNO4S/c1-3-4-5-6-19-15-21(23(26)27)22(17-9-11-18(24)12-10-17)25(19)30(28,29)20-13-7-16(2)8-14-20/h7-15,19,22H,3-6H2,1-2H3,(H,26,27)/t19-,22+/m1/s1
  • InChiKey: WNGXGJBEVODIPW-KNQAVFIVSA-N  


Substructure search Similarity search

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 geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Entamoeba histolytica pyruvate:ferredoxin oxidoreductase 0.0114 0 0.5
Treponema pallidum pyruvate oxidoreductase 0.0114 0 0.5
Plasmodium falciparum acyl-CoA synthetase 0.0448 0.4994 0.5
Echinococcus granulosus geminin 0.0205 0.1357 1
Mycobacterium ulcerans acetolactate synthase 0.0448 0.4994 0.4994
Loa Loa (eye worm) glutaminase 0.0273 0.2376 0.433
Schistosoma mansoni acetolactate synthase 0.0669 0.8298 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0226 0.1682 0.1682
Brugia malayi follicle stimulating hormone receptor 0.0228 0.1705 0.164
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0783 1 1
Mycobacterium ulcerans hypothetical protein 0.0783 1 1
Mycobacterium ulcerans hypothetical protein 0.0253 0.208 0.208
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0449 0.5006 0.9288
Mycobacterium ulcerans glutaminase 0.0273 0.2376 0.2376
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0783 1 1
Loa Loa (eye worm) hypothetical protein 0.0156 0.0623 0.1026
Echinococcus multilocularis geminin 0.0205 0.1357 1
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0783 1 1
Trichomonas vaginalis glutaminase, putative 0.0273 0.2376 1
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0783 1 1
Giardia lamblia Pyruvate-flavodoxin oxidoreductase 0.0114 0 0.5
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0783 1 1
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0448 0.4994 1
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0253 0.208 0.5
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0253 0.208 0.5
Mycobacterium ulcerans 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase 0.0139 0.0378 0.0378
Loa Loa (eye worm) ILVBL protein 0.0474 0.5384 1
Schistosoma mansoni acetolactate synthase 0.0669 0.8298 1
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.0335 0.3304 0.3304
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0783 1 1
Brugia malayi glutaminase DH11.1 0.0273 0.2376 0.2315
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0448 0.4994 0.4994
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0253 0.208 0.5
Brugia malayi Muscleblind-like protein 0.0156 0.0623 0.0549
Loa Loa (eye worm) hypothetical protein 0.0156 0.0623 0.1026
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0228 0.1705 0.3066
Schistosoma mansoni glutaminase 0.0273 0.2376 0.1468
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0253 0.208 0.5
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0448 0.4994 0.4994
Plasmodium vivax acyl-CoA synthetase, putative 0.0448 0.4994 0.5
Loa Loa (eye worm) glutaminase 2 0.0273 0.2376 0.433

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 42.29 uM PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742] ChEMBL. No reference
Potency (functional) 9.2 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) 21.1923 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 35.4813 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) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) 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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