SCHEMBL8466975

SCHEMBL8466975

CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)[N+]1(S(C)(=O)=O)CC2(CCNCC2)c2ccccc21

nearest known ligand 0.39

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
GHSR Q92847 4/20 0.39
SLC6A2 P23975 1/20 0.33
MMP12 P39900 1/20 0.33
MMP13 P45452 1/20 0.33
MMP3 P08254 7/20 0.33
MMP1 P03956 6/20 0.33
MMP9 P14780 4/20 0.33
TACR1 P25103 1/20 0.32
MMP2 P08253 2/20 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
SCHEMBL8161727 0.95 GHSR (0.39) GHSRSLC6A2MMP12MMP13TACR1
SCHEMBL7979239 0.87 GHSR (0.39) GHSRTACR1
SCHEMBL8238063 0.86 GHSR (0.51) GHSRTACR1
SCHEMBL8462876 0.77 GHSR (0.39) GHSR
SCHEMBL7595843 0.75 PPARA (0.41) GHSRTACR1
SCHEMBL7918487 0.74 GHSR (0.43) GHSRMMP3MMP1MMP9TACR1
SCHEMBL7930529 0.74 GHSR (0.46) GHSRMMP9TACR1MMP2
SCHEMBL8559971 0.73 TACR1 (0.40) MMP3TACR1
SCHEMBL9391707 0.72 GHSR (0.36) GHSRMMP3MMP1MMP9MMP2
SCHEMBL9395055 0.71 MMP3 (0.36) GHSRMMP3MMP1MMP9MMP2

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-0901489-A1 ANTAGONISTS OF GONADOTROPIN RELEASING HORMONE Merck & Co., Inc. (US) 1999-03-17 EP disclosed
WO-1997044339-A1 ANTAGONISTS OF GONADOTROPIN RELEASING HORMONE MERCK & CO., INC. (US) 1997-11-27 WO disclosed