SCHEMBL4451869

SCHEMBL4451869

O=[N+]([O-])c1[c]cc(-c2cccc(C(F)(F)F)c2C(F)(F)F)cc1

nearest known ligand 0.35

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
HSD11B1 P28845 1/20 0.35
EIF4E P06730 1/20 0.31
AR P10275 2/20 0.31
CES1 P23141 1/20 0.31
CNR2 P34972 1/20 0.30
ALDH1A1 P00352 1/20 0.30
AKR1C3 P42330 1/20 0.30
AKR1C2 P52895 1/20 0.30

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
SCHEMBL28020019 0.79 AKR1C3 (0.46) HSD11B1ALDH1A1AKR1C3AKR1C2
SCHEMBL6193406 0.74 NPC1 (0.34) CNR2ALDH1A1
SCHEMBL6190813 0.71 CNR2 (0.39) CNR2ALDH1A1
SCHEMBL3539249 0.69 HSD11B1 (0.41) HSD11B1ARCES1CNR2
SCHEMBL6067687 0.68 HSD11B1 (0.55) HSD11B1ARCES1CNR2ALDH1A1
SCHEMBL330322 0.68 FBP1 (0.41) ALDH1A1AKR1C3AKR1C2
SCHEMBL3542595 0.68 POLB (0.43) ALDH1A1
SCHEMBL28223418 0.68 HSD11B1 (0.49) HSD11B1ARCNR2ALDH1A1
SCHEMBL1995565 0.68 TDP1 (0.47) ARALDH1A1
SCHEMBL711877 0.68 ALDH1A1 (0.33) ARALDH1A1

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 7 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1635822-A4 METHODS AND COMPOSITIONS FOR TREATING RHEUMATOID ARTHRITIS ELAN PHARM INC (US) 2009-06-24 EP claimed
JP-2007526230-A 2007-09-13 JP claimed
EP-1635822-A2 METHODS AND COMPOSITIONS FOR TREATING RHEUMATOID ARTHRITIS Elan Pharmaceuticals, Inc. (US) 2006-03-22 EP claimed
WO-2005000246-A2 METHODS AND COMPOSITIONS FOR TREATING RHEUMATOID ARTHRITIS ELAN PHARMACEUTICALS, INC. (US) 2005-01-06 WO claimed
EP-1635822-A4 METHODS AND COMPOSITIONS FOR TREATING RHEUMATOID ARTHRITIS ELAN PHARM INC (US) 2009-06-24 EP disclosed
EP-1635822-A2 METHODS AND COMPOSITIONS FOR TREATING RHEUMATOID ARTHRITIS Elan Pharmaceuticals, Inc. (US) 2006-03-22 EP disclosed
WO-2005000246-A2 METHODS AND COMPOSITIONS FOR TREATING RHEUMATOID ARTHRITIS ELAN PHARMACEUTICALS, INC. (US) 2005-01-06 WO disclosed