SCHEMBL4100109

SCHEMBL4100109

O=C(O)C[C@H]1CCc2c1n(Cc1ccc(Cl)cc1)c1c(Br)cc(F)cc21

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PTGDR Q13258 17/20 1.00
TBXA2R P21731 17/20 1.00
PTGER2 P43116 4/20 1.00
PTGER3 P43115 3/20 1.00
PTGIR P43119 3/20 1.00
PTGER1 P34995 2/20 1.00
PTGFR P43088 2/20 1.00
PTGER4 P35408 1/20 1.00
PDE2A O00408 2/20 0.89
PDE4A P27815 1/20 0.74
TSPO P30536 1/20 0.74
DRD3 P35462 1/20 0.74
PDE4D Q08499 1/20 0.74
PTGDR2 Q9Y5Y4 1/20 0.74

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL1254353 1.00 PTGDR (1.00) PTGDRTBXA2RPTGER2PTGER3PTGIR
SCHEMBL1408220 0.94 PDE2A (1.00) PTGDRTBXA2RPTGER2PTGER3PTGIR
SCHEMBL13792824 0.88 PTGDR (0.79) PTGDRTBXA2RPTGER2PTGER3PTGIR
SCHEMBL4548357 0.87 PTGDR (0.78) PTGDRTBXA2RPTGER2PTGER3PTGIR
SCHEMBL14307860 0.87 PTGDR (0.76) PTGDRTBXA2RPTGER2PTGER3PTGIR
SCHEMBL4548363 0.87 PTGDR (1.00) PTGDRTBXA2RPTGER2PTGER3PTGIR
Laropiprant SCHEMBL991107 0.85 PTGDR (1.00) PTGDRTBXA2RPTGER2PTGER3PTGIR
Laropiprant SCHEMBL29612617 0.85 PTGDR (1.00) PTGDRTBXA2RPTGER2PTGER3PTGIR
Diastereomer 2 SCHEMBL1044552 0.85 PTGDR (1.00) PTGDRTBXA2RPTGER2PTGER3PTGIR
Diastereomer 2 SCHEMBL32668949 0.85 PTGDR (1.00) PTGDRTBXA2RPTGER2PTGER3PTGIR

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 34 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2116244-B1 Method of treating atherosclerosis, dyslipidemias and related conditions SCHERING CORP (US) 2012-08-08 EP disclosed
US-20120115921-A1 FLUORO SUBSTITUTED CYCLOALKANOINDOLES, COMPOSITIONS CONTAINING SUCH COMPOUNDS AND METHODS OF TREATMENT MERCK SHARP & DOHME CORP. (US) 2012-05-10 US disclosed
US-20120115921-A1 FLUORO SUBSTITUTED CYCLOALKANOINDOLES, COMPOSITIONS CONTAINING SUCH COMPOUNDS AND METHODS OF TREATMENT MERCK SHARP & DOHME CORP. (US) 2012-05-10 US disclosed
US-20110118292-A1 METHOD OF TREATING ATHEROSCLEROSIS, DYSLIPIDEMIAS AND RELATED CONDITIONS CHENG KANG 2011-05-19 US disclosed
US-20110118292-A1 METHOD OF TREATING ATHEROSCLEROSIS, DYSLIPIDEMIAS AND RELATED CONDITIONS CHENG KANG 2011-05-19 US disclosed
EP-2286816-A1 Method of treating atherosclerosis, dyslipidemias and related conditions MERCK SHARP & DOHME (I.A.) CORP. (US) 2011-02-23 EP disclosed
US-20100081696-A1 FLUORO SUBSTITUTED CYCLOALKANOINDOLES, COMPOSITIONS CONTAINING SUCH COMPOUNDS AND METHODS OF TREATMENT BERTHELETTE CARL 2010-04-01 US disclosed
US-20100081696-A1 FLUORO SUBSTITUTED CYCLOALKANOINDOLES, COMPOSITIONS CONTAINING SUCH COMPOUNDS AND METHODS OF TREATMENT BERTHELETTE CARL 2010-04-01 US disclosed
US-20100076002-A1 Method of Treating Atherosclerosis, Dyslipidemias and Related Conditions and Pharmaceutical Compositions CHENG KANG 2010-03-25 US disclosed
US-20100076002-A1 Method of Treating Atherosclerosis, Dyslipidemias and Related Conditions and Pharmaceutical Compositions CHENG KANG 2010-03-25 US disclosed
US-7317036-B2 Fluoro substituted cycloalkanoindoles, compositions containing such compounds and methods of treatment MERCK FROSST CANADA & CO. (CA) 2008-01-08 US disclosed
US-20070299122-A1 Method of Treating Pathological Blushing MERCK SHARP & DOHME CORP. 2007-12-27 US disclosed
US-20070299122-A1 Method of Treating Pathological Blushing MERCK SHARP & DOHME CORP. 2007-12-27 US disclosed
US-20070299101-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment MERCK SHARP & DOHME CORP. 2007-12-27 US disclosed
US-20070299101-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment MERCK SHARP & DOHME CORP. 2007-12-27 US disclosed
US-20070281969-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment MERCK SHARP & DOHME CORP. 2007-12-06 US disclosed
US-20070281969-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment MERCK SHARP & DOHME CORP. 2007-12-06 US disclosed
US-20070244107-A1 Method of Treating Atherosclerosis, Dyslipidemias and Related Conditions MERCK & CO., INC. 2007-10-18 US disclosed
US-20070244107-A1 Method of Treating Atherosclerosis, Dyslipidemias and Related Conditions MERCK & CO., INC. 2007-10-18 US disclosed
WO-2006089309-A2 METHOD OF TREATING ATHEROSCLEROSIS, DYSLIPIDEMIAS AND RELATED CONDITIONS MERCK & CO., INC. (US) 2006-08-24 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (8 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20070299122-A1 Method of Treating Pathological Blushing BDKRB2, BDKRB1, PTGIR PTGDR 11/4885TBXA2R 9/4885PTGER2 17/4885
US-20070281969-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment GPR119, FFAR1, HCAR1 PTGDR 518/4885TBXA2R 53/4885PTGER2 461/4885
US-20120115921-A1 FLUORO SUBSTITUTED CYCLOALKANOINDOLES, COMPOSITIONS CONTAINING SUCH COMPOUNDS AND METHODS OF TREATMENT PTGER1, PTGER3, PTGER2 PTGDR 7/4885TBXA2R 17/4885PTGER2 3/4885
US-20100076002-A1 Method of Treating Atherosclerosis, Dyslipidemias and Related Conditions and Pharmaceutical Compositions LDLR, LPAR5, FFAR1 PTGDR 164/4885TBXA2R 44/4885PTGER2 196/4885
US-20070299101-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment LDLR, APOB, FFAR1 PTGDR 591/4885TBXA2R 44/4885PTGER2 466/4885
US-20070244107-A1 Method of Treating Atherosclerosis, Dyslipidemias and Related Conditions LDLR, LIPA, APOB PTGDR 97/4885TBXA2R 68/4885PTGER2 223/4885
US-20100081696-A1 FLUORO SUBSTITUTED CYCLOALKANOINDOLES, COMPOSITIONS CONTAINING SUCH COMPOUNDS AND METHODS OF TREATMENT PTGER1, PTGER3, PTGER2 PTGDR 7/4885TBXA2R 17/4885PTGER2 3/4885
US-20110118292-A1 METHOD OF TREATING ATHEROSCLEROSIS, DYSLIPIDEMIAS AND RELATED CONDITIONS LDLR, HCAR1, FFAR1 PTGDR 201/4885TBXA2R 37/4885PTGER2 442/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.