SCHEMBL3246589

SCHEMBL3246589

COc1ccc2c(c1)c(CCC(=O)O)c(C)n2Cc1ccc(Br)cc1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 3/20 0.80
PLA2G2A P14555 5/20 0.70
LMNA P02545 2/20 0.66
CYP1A2 P05177 2/20 0.66
CYP3A4 P08684 2/20 0.66
CYP2C9 P11712 2/20 0.66
TSHR P16473 2/20 0.66
CYP2C19 P33261 2/20 0.66
PMP22 Q01453 2/20 0.66
MEN1 O00255 1/20 0.66
RGS12 O14924 1/20 0.66
ALDH1A1 P00352 1/20 0.66
MAPT P10636 1/20 0.66
PKM P14618 1/20 0.66
NFKB1 P19838 1/20 0.66
MAPK1 P28482 1/20 0.66
GNAI1 P63096 1/20 0.66
KMT2A Q03164 1/20 0.66
HIF1A Q16665 1/20 0.66
PLA2G1B P04054 1/20 0.65

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
SCHEMBL7196880 0.95 PTGS2 (0.79) PTGS2PLA2G2ALMNACYP1A2CYP3A4
SCHEMBL3239984 0.91 PTGS2 (0.72) PTGS2PLA2G2ALMNACYP1A2CYP3A4
SCHEMBL8876895 0.91 PLA2G2A (0.76) PTGS2PLA2G2ALMNACYP1A2CYP3A4
SCHEMBL7966246 0.90 PLA2G2A (0.85) PTGS2PLA2G2ALMNACYP1A2CYP3A4
SCHEMBL8877276 0.90 PLA2G2A (0.74) PTGS2PLA2G2ALMNACYP1A2CYP3A4
SCHEMBL8607505 0.89 PTGS2 (1.00) PTGS2PLA2G2ALMNACYP1A2CYP3A4
SCHEMBL8878029 0.89 PTGS2 (0.62) PTGS2PLA2G2A
SCHEMBL8876346 0.88 PTGS2 (0.71) PTGS2PLA2G2ALMNACYP1A2CYP3A4
SCHEMBL3242276 0.87 PTGS2 (0.60) PTGS2PLA2G2ALMNAKMT2A
SCHEMBL8610794 0.86 PTGS2 (0.82) PTGS2PLA2G2ALMNACYP1A2CYP3A4

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 12 patents. 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
WO-1996037469-A1 N-BENZYLINDOL-3-YL PROPANIC ACID DERIVATIVES AS CYCLOOXYGENASE-2 INHIBITORS MERCK FROSST CANADA INC. (CA) 1996-11-28 WO claimed
EP-1039914-A4 CYCLOOXYGENASE-2 INHIBITION CORNELL RES FOUNDATION INC (US) 2007-06-27 EP disclosed
US-7041694-B1 Cyclooxygenase-2 inhibition CORNELL RESEARCH FOUNDATION, INC. (US) 2006-05-09 US disclosed
US-20050100594-A1 Pharmaceutical formulation containing muscle relaxant and COX-II inhibitor GLENMARK PHARMACEUTICALS LIMITED (IN) 2005-05-12 US disclosed
US-20050096371-A1 Topical pharmaceutical compositions GLENMARK PHARMACEUTICALS LIMITED (IN) 2005-05-05 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
EP-1039914-A1 CYCLOOXYGENASE-2 INHIBITION CORNELL RESEARCH FOUNDATION, INC. (US) 2000-10-04 EP disclosed
WO-1999030721-A1 CYCLOOXYGENASE-2 INHIBITION CORNELL RESEARCH FOUNDATION, INC. (US) 1999-06-24 WO disclosed
US-5604253-A ANTIINFLAMMATORY AGENTS, ANALGESICS, ANTIPYRETICS MERCK FROSST CANADA, INC. (CA) 1997-02-18 US disclosed
WO-1996037469-A1 N-BENZYLINDOL-3-YL PROPANIC ACID DERIVATIVES AS CYCLOOXYGENASE-2 INHIBITORS MERCK FROSST CANADA INC. (CA) 1996-11-28 WO disclosed