SCHEMBL8468558

SCHEMBL8468558

COc1ccc(-c2cccs2)cc1C=O.COc1ccc(Br)cc1C=O

nearest known ligand 0.60

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
ERN1 O75460 5/20 0.60
TNFRSF1A P19438 15/20 0.55

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
SCHEMBL5960661 0.92 ERN1 (0.68) ERN1TNFRSF1A
SCHEMBL29890082 0.80 ERN1 (0.58) ERN1TNFRSF1A
SCHEMBL153974 0.80 ERN1 (0.58) ERN1TNFRSF1A
SCHEMBL6091203 0.77 ERN1 (0.57) ERN1TNFRSF1A
SCHEMBL4599426 0.77 ERN1 (0.54) ERN1
SCHEMBL6095281 0.76 TNFRSF1A (0.62) ERN1TNFRSF1A
SCHEMBL6095278 0.76 TNFRSF1A (0.62) ERN1TNFRSF1A
SCHEMBL12766763 0.75 ERN1 (1.00) ERN1
SCHEMBL27864586 0.74 ALDH1A1 (0.66) ERN1TNFRSF1A
SCHEMBL5560733 0.72 TNFRSF1A (0.57) ERN1TNFRSF1A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0858444-A4 CYCLOPENTYL TACHYKININ RECEPTOR ANTAGONISTS MERCK & CO INC (US) 1999-12-01 EP disclosed
EP-0858444-A1 CYCLOPENTYL TACHYKININ RECEPTOR ANTAGONISTS Merck & Co., Inc. (US) 1998-08-19 EP disclosed
US-5750549-A ANTIINFLAMMATORY AGENTS OR ANALGESICS MERCK & CO., INC. (US) 1998-05-12 US disclosed
WO-1997014671-A1 CYCLOPENTYL TACHYKININ RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 1997-04-24 WO disclosed