Detailed information for compound 1314610

Basic information

Technical information
  • TDR Targets ID: 1314610
  • Name: (3R,3aS,7R,7aS)-3-[2-fluoro-4-(4-methoxy-3-me thylphenyl)phenyl]-7-methyl-2-(phenylmethyl)- 3a,6,7,7a-tetrahydro-3H-isoindol-1-one
  • MW: 455.563 | Formula: C30H30FNO2
  • H donors: 0 H acceptors: 1 LogP: 6.29 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1C)c1ccc(c(c1)F)[C@@H]1N(Cc2ccccc2)C(=O)[C@@H]2[C@@H]1C=CC[C@H]2C
  • InChi: 1S/C30H30FNO2/c1-19-8-7-11-25-28(19)30(33)32(18-21-9-5-4-6-10-21)29(25)24-14-12-23(17-26(24)31)22-13-15-27(34-3)20(2)16-22/h4-7,9-17,19,25,28-29H,8,18H2,1-3H3/t19-,25+,28+,29+/m1/s1
  • InChiKey: ATOQMFFMCNHTCK-WFGXUNSGSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3R,3aS,7R,7aS)-3-[2-fluoro-4-(4-methoxy-3-methyl-phenyl)phenyl]-7-methyl-2-(phenylmethyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
  • (3R,3aS,7R,7aS)-2-(benzyl)-3-[2-fluoro-4-(4-methoxy-3-methyl-phenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
  • MLS000882763
  • SMR000465352

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
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
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
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
Plasmodium vivax hypothetical protein, conserved 0.004 0.0652 0.5
Echinococcus granulosus hypothetical protein 0.0033 0.0428 0.074
Mycobacterium leprae conserved hypothetical protein 0.004 0.0652 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0033 0.0428 0.1682
Onchocerca volvulus Serine\/threonine kinase homolog 0.0101 0.2547 1
Trichomonas vaginalis esterase, putative 0.004 0.0652 0.1054
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0652 0.1126
Schistosoma mansoni pol-related 0.0033 0.0428 0.074
Mycobacterium ulcerans esterase/lipase LipP 0.004 0.0652 0.0233
Giardia lamblia Kinase, PLK 0.0101 0.2547 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0101 0.2547 0.4402
Schistosoma mansoni hypothetical protein 0.0041 0.0689 0.1191
Mycobacterium ulcerans hypothetical protein 0.004 0.0652 0.0233
Loa Loa (eye worm) oxidoreductase 0.0033 0.0428 0.1682
Schistosoma mansoni kinase 0.0051 0.1002 0.1732
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0033 0.0428 0.074
Loa Loa (eye worm) hypothetical protein 0.004 0.0652 0.2559
Mycobacterium tuberculosis Probable conserved lipoprotein 0.004 0.0652 0.0233
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0033 0.0428 0.074
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0033 0.0428 0.074
Loa Loa (eye worm) hypothetical protein 0.0041 0.0689 0.2706
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0652 0.1054
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.0652 0.2559
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.2547 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0033 0.0428 0.074
Echinococcus granulosus geminin 0.0205 0.5786 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0033 0.0428 0.074
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1283 0.5038
Loa Loa (eye worm) hypothetical protein 0.004 0.0652 0.2559
Trichomonas vaginalis CAMK family protein kinase 0.005 0.0961 0.2513
Mycobacterium tuberculosis Probable lipase LipE 0.004 0.0652 0.0233
Loa Loa (eye worm) oxidoreductase 0.0033 0.0428 0.1682
Loa Loa (eye worm) hypothetical protein 0.004 0.0652 0.2559
Onchocerca volvulus 0.004 0.0652 0.1054
Schistosoma mansoni hypothetical protein 0.0205 0.5786 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0033 0.0428 0.074
Echinococcus granulosus aldo keto reductase 0.0033 0.0428 0.074
Echinococcus multilocularis aldo keto reductase 0.0033 0.0428 0.074
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0255 0.7364 0.7246
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0033 0.0428 0.074
Echinococcus multilocularis aldo keto reductase 0.0033 0.0428 0.074
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.2547 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0033 0.0428 0.074
Mycobacterium tuberculosis Probable hydrolase 0.004 0.0652 0.0233
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0033 0.0428 0.1682
Echinococcus granulosus beta LACTamase domain containing family member 0.004 0.0652 0.1126
Loa Loa (eye worm) hypothetical protein 0.004 0.0652 0.2559
Loa Loa (eye worm) hypothetical protein 0.0033 0.0428 0.1682
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.2547 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0101 0.2547 0.4402
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0938 0.1622
Mycobacterium tuberculosis Conserved protein 0.004 0.0652 0.0233
Brugia malayi hypothetical protein 0.0086 0.2092 0.8214
Loa Loa (eye worm) hypothetical protein 0.006 0.1283 0.5038
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0033 0.0428 0.074
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0101 0.2547 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0938 0.3684
Onchocerca volvulus 0.004 0.0652 0.1054
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0033 0.0428 0.074
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0033 0.0428 0.074
Trypanosoma brucei polo-like protein kinase 0.0101 0.2547 1
Schistosoma mansoni aldo-keto reductase 0.0033 0.0428 0.074
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.2547 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.004 0.0652 0.0233
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0033 0.0428 0.074
Leishmania major hypothetical protein, conserved 0.004 0.0652 0.1054
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.0652 0.2559
Schistosoma mansoni hypothetical protein 0.0205 0.5786 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1283 0.5038
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.0652 0.1054
Loa Loa (eye worm) oxidoreductase 0.0033 0.0428 0.1682
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0101 0.2547 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0938 0.1622
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0652 0.1054
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.2547 1
Echinococcus multilocularis geminin 0.0205 0.5786 1
Brugia malayi beta-lactamase 0.004 0.0652 0.2559
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0652 0.1126
Loa Loa (eye worm) hypothetical protein 0.004 0.0652 0.2559
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0689 0.2706
Echinococcus multilocularis beta LACTamase domain containing family member 0.004 0.0652 0.1126
Mycobacterium ulcerans lipase LipD 0.004 0.0652 0.0233
Onchocerca volvulus 0.004 0.0652 0.1054
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0033 0.0428 0.074
Loa Loa (eye worm) oxidoreductase 0.0033 0.0428 0.1682
Schistosoma mansoni serine/threonine protein kinase 0.0101 0.2547 0.4402
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0938 0.1622
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0033 0.0428 0.1682
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.0652 0.1054
Loa Loa (eye worm) hypothetical protein 0.004 0.0652 0.2559
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0033 0.0428 0.1682
Trypanosoma cruzi polo-like protein kinase, putative 0.0101 0.2547 1
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0652 0.1054
Toxoplasma gondii ABC1 family protein 0.004 0.0652 1
Mycobacterium ulcerans beta-lactamase 0.004 0.0652 0.0233
Loa Loa (eye worm) hypothetical protein 0.0086 0.2092 0.8214
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0033 0.0428 0.074
Echinococcus granulosus aldo keto reductase 0.0033 0.0428 0.074
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0938 0.1622
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.004 0.0652 0.0233
Echinococcus granulosus aldo keto reductase 0.0033 0.0428 0.074
Brugia malayi beta-lactamase family protein 0.004 0.0652 0.2559
Schistosoma mansoni aldo-keto reductase 0.0033 0.0428 0.074
Trypanosoma cruzi polo-like protein kinase, putative 0.0101 0.2547 1
Mycobacterium tuberculosis Probable lipase LipD 0.004 0.0652 0.0233
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0033 0.0428 0.074
Mycobacterium tuberculosis Conserved protein 0.004 0.0652 0.0233
Brugia malayi serine/threonine-protein kinase plk-2 0.0101 0.2547 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.004 0.0652 0.0233
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0938 0.1622
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0033 0.0428 0.074
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0938 0.1622
Loa Loa (eye worm) oxidoreductase 0.0033 0.0428 0.1682
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0033 0.0428 0.074
Echinococcus multilocularis aldehyde reductase 0.0023 0.0132 0.0229
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0652 0.1054
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0938 0.3684
Echinococcus multilocularis aldo keto reductase 0.0033 0.0428 0.074
Entamoeba histolytica serine/threonine protein kinase, putative 0.0101 0.2547 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0033 0.0428 0.074
Trichomonas vaginalis CAMK family protein kinase 0.005 0.0961 0.2513
Mycobacterium leprae Probable lipase LipE 0.004 0.0652 1
Echinococcus granulosus aldehyde reductase 0.0023 0.0132 0.0229
Brugia malayi beta-lactamase family protein 0.004 0.0652 0.2559
Mycobacterium tuberculosis Probable esterase LipL 0.004 0.0652 0.0233
Echinococcus multilocularis aldo keto reductase 0.0033 0.0428 0.074
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.2547 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0033 0.0428 0.074
Loa Loa (eye worm) beta-lactamase 0.004 0.0652 0.2559
Schistosoma mansoni eyes absent homolog 0.0086 0.2092 0.3615
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0938 0.1622
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.2547 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0033 0.0428 0.57
Trypanosoma brucei hypothetical protein, conserved 0.004 0.0652 0.1054
Mycobacterium tuberculosis Conserved protein 0.004 0.0652 0.0233
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1283 0.5038
Loa Loa (eye worm) hypothetical protein 0.0086 0.2092 0.8214
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0033 0.0428 0.074
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.0652 0.1054

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0828 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) = 1.5849 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.6109 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.3225 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) 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) 25.1189 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] 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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