SCHEMBL6848770

SCHEMBL6848770

CC(C)[C@H](NC(=O)c1c(CN2CCN(C(=O)c3ccccc3C(=O)O)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1

nearest known ligand 0.75

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
TACR2 P21452 18/20 0.75
TACR3 P29371 17/20 0.75
OPRM1 P35372 9/20 0.75
TRPV4 Q9HBA0 3/20 0.56

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
SCHEMBL27563368 0.89 TACR2 (0.74) TACR2TACR3OPRM1TRPV4
SCHEMBL6853646 0.86 TACR2 (0.77) TACR2TACR3OPRM1TRPV4
SCHEMBL6852993 0.85 TACR2 (0.79) TACR2TACR3OPRM1TRPV4
SCHEMBL5908766 0.84 TACR2 (0.80) TACR2TACR3OPRM1TRPV4
SCHEMBL6902393 0.84 TACR2 (0.80) TACR2TACR3OPRM1TRPV4
SCHEMBL5467397 0.84 TACR2 (0.60) TACR2TACR3OPRM1TRPV4
SCHEMBL5457224 0.84 TACR2 (0.60) TACR2TACR3OPRM1TRPV4
SCHEMBL5909035 0.82 TACR2 (0.75) TACR2TACR3OPRM1TRPV4
SCHEMBL5908978 0.81 TACR2 (0.69) TACR2TACR3OPRM1TRPV4
SCHEMBL5931004 0.80 TACR2 (0.73) TACR2TACR3OPRM1TRPV4

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
US-6780875-B2 RESPIRATORY SYSTEM DISORDERS; ANTIINFLAMMATORY AGENTS; PSYCHOLOGICAL DISORDERS SMITHKLINE BEECHAM S.P.A. (IT) 2004-08-24 US claimed
US-6780875-B2 RESPIRATORY SYSTEM DISORDERS; ANTIINFLAMMATORY AGENTS; PSYCHOLOGICAL DISORDERS SMITHKLINE BEECHAM S.P.A. (IT) 2004-08-24 US disclosed