SCHEMBL3243749

SCHEMBL3243749

COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)cc1Br

nearest known ligand 0.61

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 14/20 0.61
PTGS1 P23219 6/20 0.61
ABCB11 O95342 1/20 0.61
ALDH1A1 P00352 1/20 0.61
MT-CO2 P00403 1/20 0.61
HTR1A P08908 1/20 0.61
ADORA3 P0DMS8 1/20 0.61
MC4R P32245 1/20 0.61
CYP19A1 P11511 3/20 0.59

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
SCHEMBL3246713 0.91 PTGS2 (0.62) PTGS2PTGS1ABCB11ALDH1A1MT-CO2
SCHEMBL3245721 0.86 PTGS2 (0.68) PTGS2PTGS1ABCB11ALDH1A1MT-CO2
SCHEMBL3243729 0.86 PTGS2 (0.65) PTGS2PTGS1ABCB11ALDH1A1MT-CO2
SCHEMBL3249585 0.86 PTGS2 (0.76) PTGS2PTGS1ABCB11ALDH1A1MT-CO2
SCHEMBL6744003 0.84 CYP19A1 (0.57) PTGS2PTGS1ABCB11ALDH1A1MT-CO2
SCHEMBL3246277 0.84 PTGS2 (0.67) PTGS2PTGS1ABCB11ALDH1A1MT-CO2
SCHEMBL3246423 0.83 PTGS2 (0.79) PTGS2PTGS1ABCB11ALDH1A1MT-CO2
SCHEMBL3246244 0.81 PTGS2 (0.79) PTGS2PTGS1ABCB11ALDH1A1MT-CO2
SCHEMBL27341735 0.80 PTGS2 (0.60) PTGS2PTGS1ABCB11ALDH1A1MT-CO2
SCHEMBL3240033 0.80 PTGS2 (0.74) PTGS2PTGS1ABCB11ALDH1A1MT-CO2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1390026-B1 TREATMENT OF HPV CAUSED DISEASES CORNELL RES FOUNDATION INC (US) 2010-05-05 EP claimed
JP-2788677-B2 1998-08-20 JP claimed
EP-0705254-B1 PHENYL HETEROCYCLES AS CYCLOOXYGENASE-2 INHIBITORS MERCK FROSST CANADA INC (CA) 1998-05-06 EP claimed
EP-0739340-A1 PHENYL HETEROCYCLES AS COX-2 INHIBITORS MERCK FROSST CANADA INC. (CA) 1996-10-30 EP claimed
WO-1995018799-A1 PHENYL HETEROCYCLES AS COX-2 INHIBITORS MERCK FROSST CANADA INC. (CA) 1995-07-13 WO claimed
EP-1039914-A4 CYCLOOXYGENASE-2 INHIBITION CORNELL RES FOUNDATION INC (US) 2007-06-27 EP disclosed
US-7199154-B2 Nitric oxide releasing prodrugs of diaryl-2-(5h)-furanones as cyclooxygenase-2 inhibitors MERCK FROSST COMPANY (CA) 2007-04-03 US disclosed
US-7041694-B1 Cyclooxygenase-2 inhibition CORNELL RESEARCH FOUNDATION, INC. (US) 2006-05-09 US disclosed
EP-1109553-A4 TREATING INFLAMMATORY DISEASES OF THE HEAD AND NECK WITH CYCLOOXYGENASE-2 INHIBITORS CORNELL RES FOUNDATION INC (US) 2003-12-10 EP disclosed
US-6486194-B2 ALZHEIMER'S DISEASE MERCK FROSST CANADA, INC. (CA) 2002-11-26 US disclosed
US-6486203-B1 Treating inflammatory diseases of the head and neck with cyclooxygenase-2 inhibitors CORNELL RESEARCH FOUNDATION, INC. 2002-11-26 US disclosed
US-6403630-B1 ADMINISTERING A CYCLOOXYGENASE-2 (COX-2) INHIBITOR ALONE OR IN COMBINATION WITH HERCEPTIN? ANTIBODY; USED TO TREAT BREAST CANCER CORNELL RESEARCH FOUNDATION, INC. 2002-06-11 US disclosed
US-5710140-A ANTIINFLAMMATORY AGENT; ANALGESICS; ANTIPYRETIC AGENT MERCK FROSST CANADA, INC. (CA) 1998-01-20 US disclosed
US-5663195-A CYCLOOXYGENASE-2 INHIBITORS USING FURANONE DERIVATIVES MERCK & CO., INC. (US) 1997-09-02 US disclosed
EP-0754687-A1 Phenyl heterocycles as cyclooxygenase-2 inhibitors MERCK FROSST CANADA INC. (CA) 1997-01-22 EP disclosed
US-5550142-A CYCLOOXYGENASE INHIBITORS; ANTIINFLAMMATORY AGENTS, ANALGESICS, ANTIPYRETIC AGENTS MERCK FROSST CANADA INC. (CA) 1996-08-27 US disclosed
US-5536752-A TREATMENT OF CYCLOOXYGENASE-2 MEDIATED DISEASES; ANTIINFLAMMATORY AGENTS MERCK FROSST CANADA INC. (CA) 1996-07-16 US disclosed
EP-0705254-A1 PHENYL HETEROCYCLES AS CYCLOOXYGENASE-2 INHIBITORS MERCK FROSST CANADA INC. (CA) 1996-04-10 EP disclosed
US-5474995-A Nonsteroidal, antiinflammatory agents MERCK FROSST CANADA, INC. (CA) 1995-12-12 US disclosed
WO-1995000501-A2 PHENYL HETEROCYCLES AS CYCLOOXYGENASE-2 INHIBITORS MERCK FROSST CANADA INC. (CA) 1995-01-05 WO disclosed