Detailed information for compound 1280383

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 586.052 | Formula: C33H29ClFN3O4
  • H donors: 0 H acceptors: 4 LogP: 5.52 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1ccc(cc1)[C@@H]1[C@@H]2C(=O)N(C(=O)[C@@H]2[C@]2(N1C(=O)N(C2=O)c1ccccc1)Cc1ccc(cc1)Cl)C1CCCCC1
  • InChi: 1S/C33H29ClFN3O4/c34-22-15-11-20(12-16-22)19-33-27-26(29(39)36(30(27)40)24-7-3-1-4-8-24)28(21-13-17-23(35)18-14-21)38(33)32(42)37(31(33)41)25-9-5-2-6-10-25/h2,5-6,9-18,24,26-28H,1,3-4,7-8,19H2/t26-,27-,28-,33-/m1/s1
  • InChiKey: FGBXLTZBLQKSQC-UJCZQSIQSA-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 nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens plasminogen activator, urokinase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Echinococcus granulosus Mastin plasminogen activator, urokinase 414 aa 340 aa 24.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0503 0.2253 0.3229
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0704 0.3461 1
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0394 0.16 0.16
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0394 0.16 0.16
Loa Loa (eye worm) hypothetical protein 0.0413 0.1713 0.2454
Loa Loa (eye worm) angiogenesis inhibito 0.0147 0.0114 0.0163
Brugia malayi angiogenesis inhibito 0.0289 0.0971 0.1391
Brugia malayi ADAMTS-like protease 0.0289 0.0971 0.1391
Onchocerca volvulus 0.0585 0.275 0.3164
Loa Loa (eye worm) hypothetical protein 0.0503 0.2253 0.3229
Brugia malayi Matrixin family protein 0.0413 0.1713 0.2454
Mycobacterium ulcerans hydrolase 0.0503 0.2253 0.5
Loa Loa (eye worm) hypothetical protein 0.0298 0.1022 0.1464
Brugia malayi Matrixin family protein 0.0413 0.1713 0.2454
Onchocerca volvulus Matrix metalloproteinase homolog 0.0916 0.4734 0.6799
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0503 0.2253 0.5
Loa Loa (eye worm) hypothetical protein 0.0143 0.0089 0.0127
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0394 0.16 0.4623
Schistosoma mansoni hypothetical protein 0.0585 0.275 0.7945
Mycobacterium leprae PROBABLE HYDROLASE 0.0503 0.2253 0.5
Loa Loa (eye worm) hypothetical protein 0.0704 0.3461 0.4959
Loa Loa (eye worm) matrixin family protein 0.0916 0.4734 0.6784
Brugia malayi Matrixin family protein 0.1289 0.6978 1
Onchocerca volvulus Matrilysin homolog 0.1207 0.6482 1
Brugia malayi ADAM-TS Spacer 1 family protein 0.0944 0.4901 0.7024
Loa Loa (eye worm) matrixin family protein 0.1289 0.6978 1
Loa Loa (eye worm) hypothetical protein 0.027 0.0857 0.1228
Brugia malayi Matrixin family protein 0.0413 0.1713 0.2454
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.027 0.0857 0.2476
Onchocerca volvulus 0.0413 0.1713 0.1265
Onchocerca volvulus Matrilysin homolog 0.0413 0.1713 0.1265
Loa Loa (eye worm) hypothetical protein 0.0413 0.1713 0.2454
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0335 0.1242 0.3589
Echinococcus granulosus adam 0.027 0.0857 0.0857
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.1792 1 1
Brugia malayi Hemopexin family protein 0.0585 0.275 0.394
Brugia malayi Matrixin family protein 0.0413 0.1713 0.2454
Echinococcus multilocularis adam 0.027 0.0857 0.0857
Loa Loa (eye worm) matrix metalloproteinase 0.0413 0.1713 0.2454
Brugia malayi hypothetical protein 0.027 0.0857 0.1228
Loa Loa (eye worm) hypothetical protein 0.0944 0.4901 0.7024

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0262 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) 1.9953 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.6122 uM PubChem BioAssay. qHTS for Inhibitors of Cell Surface uPA Generation: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.6234 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.3225 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 10.4179 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) 100 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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.

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