Benzene

Benzene

SCHEMBL6629703

CC=O.O=C(O)C1=Cc2ccccc2OC1C(F)(F)F.c1ccccc1

nearest known ligand 0.62

Full drug profile on Sugi Atlas →

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 20/20 0.62
PTGS1 P23219 11/20 0.58

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
SCHEMBL27916566 0.93 PTGS2 (0.65) PTGS2PTGS1
SCHEMBL6093316 0.93 PTGS2 (0.65) PTGS2PTGS1
SCHEMBL4751105 0.93 PTGS2 (0.65) PTGS2PTGS1
SCHEMBL27648680 0.91 PTGS2 (0.63) PTGS2PTGS1
Fluoride SCHEMBL28028189 0.91 PTGS2 (0.63) PTGS2PTGS1
Trifluoroacetic Acid SCHEMBL27628779 0.89 PTGS2 (0.60) PTGS2PTGS1
SCHEMBL16707196 0.79 PTGS2 (0.52) PTGS2PTGS1
SCHEMBL16914776 0.79 PTGS2 (0.52) PTGS2PTGS1
SCHEMBL5667657 0.78 P2RY6 (0.55) PTGS2PTGS1
SCHEMBL212846 0.77 PTGS2 (0.59) PTGS2PTGS1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1416940-A1 COMPOSITIONS FOR THE TREATMENT AND PREVENTION OF PAIN AND INFLAMMATION WITH A CYCLOOXYGENASE-2 SELECTIVE INHIBITOR AND GLUCOSAMINE Pharmacia Corporation (US) 2004-05-12 EP claimed
WO-2003015797-A1 COMPOSITIONS FOR THE TREATMENT AND PREVENTION OF PAIN AND INFLAMMATION WITH A CYCLOOXYGENASE-2 SELECTIVE INHIBITOR AND GLUCOSAMINE PHARMACIA CORPORATION (US) 2003-02-27 WO claimed