Detailed information for compound 1593293

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 494.511 | Formula: C27H27FN2O6
  • H donors: 3 H acceptors: 4 LogP: 3.87 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(=O)Nc1ccc(c(c1)C(=O)NCCc1ccc(cc1)F)Oc1cc(ccc1OC)CC(=O)O
  • InChi: 1S/C27H27FN2O6/c1-3-25(31)30-20-9-11-22(36-24-14-18(15-26(32)33)6-10-23(24)35-2)21(16-20)27(34)29-13-12-17-4-7-19(28)8-5-17/h4-11,14,16H,3,12-13,15H2,1-2H3,(H,29,34)(H,30,31)(H,32,33)
  • InChiKey: BEDBLCQCPAROLS-UHFFFAOYSA-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 prostaglandin D2 receptor 2 Starlite/ChEMBL 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0047 0.1523 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0047 0.1523 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0047 0.1523 0.5
Brugia malayi sulfakinin receptor protein 0.0241 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0083 0.3081 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.1028 0.1028
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0047 0.1523 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0083 0.3081 0.3081
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0039 0.1179 0.5
Brugia malayi Cytochrome P450 family protein 0.0083 0.3081 0.3081
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0047 0.1523 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0047 0.1523 0.5
Trypanosoma brucei cytochrome P450, putative 0.0083 0.3081 1
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0047 0.1523 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0047 0.1523 0.5
Brugia malayi Cytochrome P450 family protein 0.0083 0.3081 0.3081
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0047 0.1523 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0047 0.1523 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0047 0.1523 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0039 0.1179 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0083 0.3081 0.3081
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0042 0.1299 0.8532
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0047 0.1523 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0047 0.1523 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0202 0.831 0.831
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0047 0.1523 0.5
Mycobacterium leprae putative cytochrome p450 0.0047 0.1523 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0047 0.1523 0.5
Loa Loa (eye worm) cytochrome P450 0.0047 0.1523 0.1523
Loa Loa (eye worm) CYP4Cod1 0.0083 0.3081 0.3081
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0083 0.3081 1
Loa Loa (eye worm) hypothetical protein 0.0241 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0046 0.1467 0.9635
Schistosoma mansoni voltage-gated potassium channel 0.0046 0.1467 0.9635
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0047 0.1523 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0042 0.1299 0.1299
Echinococcus granulosus cytochrome P450 2K1 0.0047 0.1523 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0042 0.1299 0.1299
Trypanosoma cruzi cytochrome P450, putative 0.0083 0.3081 1
Brugia malayi Cytochrome P450 family protein 0.0047 0.1523 0.1523
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0042 0.1299 0.8532
Loa Loa (eye worm) hypothetical protein 0.0036 0.1058 0.1058
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0047 0.1523 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0047 0.1523 0.5
Brugia malayi cytochrome P450 0.0047 0.1523 0.1523
Schistosoma mansoni hypothetical protein 0.0047 0.1523 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0047 0.1523 0.5
Echinococcus multilocularis 0.0047 0.1523 1
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0047 0.1523 0.5
Brugia malayi Cytochrome P450 family protein 0.0202 0.831 0.831
Schistosoma mansoni cytochrome P450 0.0047 0.1523 1
Leishmania major cytochrome p450-like protein 0.0083 0.3081 1
Toxoplasma gondii cytochrome p450 superfamily protein 0.0047 0.1523 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0047 0.1523 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.002 uM Displacement of [3H]PGD2 from human CRTH2 receptor expressed in 293 cells by scintillation counting in presence of 0.5 % BSA ChEMBL. 22119474
IC50 (binding) = 0.013 uM Displacement of [3H]PGD2 from human CRTh2 receptor expressed in 293 cells by scintillation counting in presence of 50 % human plasma ChEMBL. 22119474

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

1 literature reference was collected for this gene.

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