Detailed information for compound 1823371

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 535.514 | Formula: C29H24F3N3O4
  • H donors: 1 H acceptors: 3 LogP: 4.46 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CCCCc1nc2cc(ccc2c(=O)n1c1ccc(cc1)F)C1=NO[C@](C1)(C)c1cc(F)cc(c1)F
  • InChi: 1S/C29H24F3N3O4/c1-29(18-13-20(31)15-21(32)14-18)16-25(34-39-29)17-6-11-23-24(12-17)33-26(4-2-3-5-27(36)37)35(28(23)38)22-9-7-19(30)8-10-22/h6-15H,2-5,16H2,1H3,(H,36,37)/t29-/m0/s1
  • InChiKey: PBKPNTYJZNMMQO-LJAQVGFWSA-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
Trichomonas vaginalis CMGC family protein kinase 0.1109 0.0897 0.5
Trypanosoma brucei acetyl-CoA carboxylase 0.1965 0.2142 1
Mycobacterium ulcerans hypothetical protein 0.1264 0.1122 0.0778
Mycobacterium ulcerans molybdopterin-guanine dinucleotide biosynthesis protein A 0.1264 0.1122 0.0778
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1422 0.1353 0.5
Trypanosoma brucei protein kinase, putative 0.1109 0.0897 0.4186
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.1965 0.2142 1
Echinococcus granulosus mitogen activated protein kinase 0.1109 0.0897 0.296
Trypanosoma cruzi acetyl-CoA carboxylase 0.1217 0.1054 1
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU 0.7369 1 1
Toxoplasma gondii eukaryotic initiation factor-2B, gamma subunit, putative 0.1264 0.1122 0.4234
Giardia lamblia Kinase, CMGC MAPK 0.1109 0.0897 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.1264 0.1122 0.0778
Mycobacterium tuberculosis Conserved hypothetical protein 0.1264 0.1122 0.0778
Leishmania major acetyl-CoA carboxylase, putative 0.1965 0.2142 1
Echinococcus granulosus mitogen activated protein kinase 3 0.1109 0.0897 0.296
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1109 0.0897 0.7694
Trichomonas vaginalis CMGC family protein kinase 0.1109 0.0897 0.5
Schistosoma mansoni acetyl-CoA carboxylase 0.1965 0.2142 1
Chlamydia trachomatis biotin carboxylase 0.068 0.0273 0.5
Trichomonas vaginalis CMGC family protein kinase 0.1109 0.0897 0.5
Brugia malayi Carboxyl transferase domain containing protein 0.1897 0.2042 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.1109 0.0897 0.296
Schistosoma mansoni serine/threonine protein kinase 0.1109 0.0897 0.296
Mycobacterium ulcerans hypothetical protein 0.1264 0.1122 0.0778
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.1109 0.0897 0.7694
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1422 0.1353 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0749 0.0373 0.1741
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.1109 0.0897 0.296
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.1109 0.0897 0.7694
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1109 0.0897 0.7694
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.1109 0.0897 0.296
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.1965 0.2142 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0749 0.0373 0.1741
Treponema pallidum licC protein (licC) 0.1264 0.1122 0.5
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.1897 0.2042 1
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.1965 0.2142 1
Echinococcus multilocularis mitogen activated protein kinase 0.1109 0.0897 0.296
Echinococcus multilocularis mitogen activated protein kinase 3 0.1109 0.0897 0.296
Trichomonas vaginalis CMGC family protein kinase 0.1109 0.0897 0.5
Mycobacterium ulcerans bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase 0.7369 1 1
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.7369 1 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.1965 0.2142 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.1109 0.0897 0.4186

Activities

Activity type Activity value Assay description Source Reference
CLH (ADMET) = 0.7 ml/min Clearance in human hepatocytes ChEMBL. 24556380
IC50 (functional) = 7.8 nM Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 mins followed by forskolin challenge measured after 10 to 60 mins by ELISA assay ChEMBL. 24556380
Ki (binding) = 3.4 nM Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins followed by PGD2 challenge measured after 60 mins by chemiluminescence assay ChEMBL. 24556380

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.

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