SCHEMBL3800928

SCHEMBL3800928

CC(C)C1(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CCCCC1

nearest known ligand 0.63

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ITGA4 P13612 15/20 0.59
ITGB1 P05556 14/20 0.59
MMP1 P03956 2/20 0.54
L3MBTL1 Q9Y468 1/20 0.51
MMP2 P08253 1/20 0.51
MMP3 P08254 1/20 0.51
ITGB7 P26010 3/20 0.50
MME P08473 1/20 0.50
ACE P12821 1/20 0.50
CPA1 P15085 1/20 0.50
ACE2 Q9BYF1 1/20 0.50

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
SCHEMBL7404783 0.82 ACE (0.56) ITGA4ITGB1MMP1MMEACE
SCHEMBL7404784 0.82 ACE (0.56) ITGA4ITGB1MMP1MMEACE
SCHEMBL7404786 0.82 ACE (0.56) ITGA4ITGB1MMP1MMEACE
SCHEMBL16294576 0.80 ITGB1 (0.60) ITGA4ITGB1MMP1MME
SCHEMBL11817182 0.75 ITGA4 (0.52) ITGA4ITGB1MMP1L3MBTL1ITGB7
SCHEMBL11817192 0.75 ITGA4 (0.52) ITGA4ITGB1MMP1L3MBTL1ITGB7
SCHEMBL11871291 0.75 ITGA4 (0.52) ITGA4ITGB1MMP1ITGB7
SCHEMBL11871302 0.75 ITGA4 (0.52) ITGA4ITGB1MMP1ITGB7
SCHEMBL26993362 0.75 LMNA (0.60) L3MBTL1MMP2MMEACECPA1
SCHEMBL27555413 0.75 ITGB1 (0.51) ITGA4ITGB1MMP1L3MBTL1MME

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2010128092-A1 ANTI-IL1-β ANTIBODY COMBINATION THERAPY NOVARTIS AG (CH) 2010-11-11 WO disclosed