SCHEMBL4893617

SCHEMBL4893617

CCc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 20/20 1.00
PTGS1 P23219 10/20 1.00
ABCC4 O15439 1/20 0.72
ABCB11 O95342 1/20 0.72
PDE4D Q08499 1/20 0.72
MAPK14 Q16539 1/20 0.72

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
SCHEMBL4891283 0.96 PTGS2 (0.93) PTGS2PTGS1ABCC4ABCB11PDE4D
SCHEMBL13575819 0.91 PTGS2 (0.83) PTGS2PTGS1ABCC4ABCB11PDE4D
SCHEMBL23965413 0.90 PTGS2 (0.82) PTGS2PTGS1ABCC4ABCB11PDE4D
SCHEMBL4893623 0.89 PTGS2 (0.79) PTGS2PTGS1ABCC4ABCB11PDE4D
Etoricoxib SCHEMBL14163961 0.84 PTGS2 (1.00) PTGS2PTGS1ABCC4ABCB11PDE4D
Etoricoxib SCHEMBL29366203 0.84 PTGS2 (1.00) PTGS2PTGS1ABCC4ABCB11PDE4D
Etoricoxib SCHEMBL29402456 0.84 PTGS2 (1.00) PTGS2PTGS1ABCC4ABCB11PDE4D
Etoricoxib SCHEMBL30988052 0.84 PTGS2 (1.00) PTGS2PTGS1ABCC4ABCB11PDE4D
Etoricoxib SCHEMBL4680 0.84 PTGS2 (1.00) PTGS2PTGS1ABCC4ABCB11PDE4D
SCHEMBL5210195 0.83 PTGS2 (0.82) PTGS2PTGS1ABCC4ABCB11PDE4D

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20050004199-A1 Treatment of inflammation with a combination of a cyclooxygenase-2 inhibitor and an integrin alpha-v antagonist HARTMAN GEORGE (US) 2005-01-06 US claimed
EP-1349548-A4 METHODS AND COMPOSITIONS FOR TREATING PERIODONTAL DISEASE MERCK & CO INC (US) 2004-06-02 EP claimed
US-20040053968-A1 Methods and compositions for treating peridontal disease HARTMAN GEORGE D (US) 2004-03-18 US claimed
US-20040029921-A1 Substituted pyridines as selective cyclooxygenase-2 inhibitors MERCK FROSST CANADA & CO. 2004-02-12 US claimed
EP-1349548-A2 METHODS AND COMPOSITIONS FOR TREATING PERIODONTAL DISEASE Merck & Co., Inc. (US) 2003-10-08 EP claimed
EP-1322311-A1 TREATMENT OF INFLAMMATION WITH A COMBINATION OF A CYCLOOXYGENASE-2 INHIBITOR AND AN INTEGRIN ALPHA-V ANTAGONIST Merck & Co., Inc. (US) 2003-07-02 EP claimed
US-20030065011-A1 Substituted pyridines as selective cyclooxygenase-2 inhibitors MERCK FROSST CANADA & CO. 2003-04-03 US claimed
WO-2002053099-A2 METHODS AND COMPOSITIONS FOR TREATING PERIODONTAL DISEASE MERCK & CO., INC. (US) 2002-07-11 WO claimed
US-20020042375-A1 Method of treating cancer HEIMBROOK DAVID C (US) 2002-04-11 US claimed
US-20020040039-A1 Treatment of inflammation with a combination of a cyclooxygenase-2 inhibitor and an integrin alpha-v antagonist HARTMAN GEORGE (US) 2002-04-04 US claimed
WO-2002022124-A1 TREATMENT OF INFLAMMATION WITH A COMBINATION OF A CYCLOOXYGENASE-2 INHIBITOR AND AN INTEGRIN ALPHA-V ANTAGONIST MERCK & CO., INC. (US) 2002-03-21 WO claimed
EP-0912518-A1 SUBSTITUTED PYRIDINES AS SELECTIVE CYCLOOXYGENASE-2 INHIBITORS MERCK FROSST CANADA INC. (CA) 1999-05-06 EP claimed
US-5861419-A ANTIINFLAMMATORY AGENTS; ANTIPYRETICS, ANALGESICS; ETORICOXIB PATENT MERCK FROSST CANAD, INC. (CA) 1999-01-19 US claimed
WO-1998003484-A1 SUBSTITUTED PYRIDINES AS SELECTIVE CYCLOOXYGENASE-2 INHIBITORS MERCK FROSST CANADA INC. (CA) 1998-01-29 WO claimed
US-11858909-B2 Deuterated etoricoxib, methods of manufacture, and use thereof Tremeau Pharmaceuticals, Inc. (US) 2024-01-02 US disclosed
US-20080293679-A1 Use of carotenoids and/or carotenoid derivatives/analogs for reduction/inhibition of certain negative effects of COX inhibitors CARDAX PHARMACEUTICALS, INC. 2008-11-27 US disclosed
US-7265134-B2 Tyrosine kinase inhibitors MERCK & CO., INC. (US) 2007-09-04 US disclosed
EP-0912518-A1 SUBSTITUTED PYRIDINES AS SELECTIVE CYCLOOXYGENASE-2 INHIBITORS MERCK FROSST CANADA INC. (CA) 1999-05-06 EP disclosed
US-5861419-A ANTIINFLAMMATORY AGENTS; ANTIPYRETICS, ANALGESICS; ETORICOXIB PATENT MERCK FROSST CANAD, INC. (CA) 1999-01-19 US disclosed
WO-1998003484-A1 SUBSTITUTED PYRIDINES AS SELECTIVE CYCLOOXYGENASE-2 INHIBITORS MERCK FROSST CANADA INC. (CA) 1998-01-29 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-20020042375-A1 Method of treating cancer ACP3, KLK3, FOLH1 PTGS2 14/4885PTGS1 20/4885ABCC4 3154/4885
US-20080293679-A1 Use of carotenoids and/or carotenoid derivatives/analogs for reduction/inhibition of certain negative effects of COX inhibitors LPL, ALOX12, LCLAT1 PTGS2 9/4885PTGS1 26/4885ABCC4 1599/4885
US-20030065011-A1 Substituted pyridines as selective cyclooxygenase-2 inhibitors PTGS2, PTGES2, PTGS1 PTGS2 1/4885PTGS1 3/4885ABCC4 1696/4885
US-20020040039-A1 Treatment of inflammation with a combination of a cyclooxygenase-2 inhibitor and an integrin alpha-v antagonist ITGAV, ITGA5, ITGA2 PTGS2 28/4885PTGS1 37/4885ABCC4 1871/4885
US-20050004199-A1 Treatment of inflammation with a combination of a cyclooxygenase-2 inhibitor and an integrin alpha-v antagonist ITGAV, ITGA5, ITGB5 PTGS2 27/4885PTGS1 36/4885ABCC4 2019/4885
US-11858909-B2 Deuterated etoricoxib, methods of manufacture, and use thereof PTGES3, CYP3A43, PTGER3 PTGS2 22/4885PTGS1 12/4885ABCC4 2205/4885
US-20040029921-A1 Substituted pyridines as selective cyclooxygenase-2 inhibitors PTGS2, PTGES2, PTGS1 PTGS2 1/4885PTGS1 3/4885ABCC4 1696/4885
US-20040053968-A1 Methods and compositions for treating peridontal disease ITGB3, ITGB5, ITGB2 PTGS2 27/4885PTGS1 45/4885ABCC4 2333/4885

“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.