SCHEMBL5039643

SCHEMBL5039643

Cc1cc(COc2ccc(C3(CN4CCOCC4)CC(CCO)=NO3)cc2)c2ccccc2n1

nearest known ligand 0.53

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ADAM17 P78536 17/20 0.53
MMP13 P45452 4/20 0.45
MMP2 P08253 4/20 0.45
MMP9 P14780 3/20 0.45
MMP3 P08254 3/20 0.44
ADAM33 Q9BZ11 2/20 0.44
MMP7 P09237 2/20 0.43
ADAMTS4 O75173 1/20 0.43
ADAMTS1 Q9UHI8 1/20 0.43
ADAMTS5 Q9UNA0 1/20 0.43
MMP1 P03956 1/20 0.43
MMP8 P22894 1/20 0.43
MMP14 P50281 1/20 0.43
MMP15 P51511 1/20 0.43
MMP16 P51512 1/20 0.43

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
SCHEMBL5039639 0.86 ADAM17 (0.53) ADAM17MMP13MMP2MMP9MMP3
SCHEMBL5036698 0.82 ADAM17 (0.47) ADAM17MMP13MMP2MMP9MMP3
SCHEMBL5041676 0.82 ADAM17 (0.54) ADAM17MMP13MMP2MMP9MMP3
SCHEMBL5035407 0.79 ADAM17 (0.48) ADAM17MMP13MMP2MMP9MMP3
Trifluoroacetic Acid SCHEMBL5032789 0.78 ADAM17 (0.55) ADAM17MMP13MMP2MMP9
SCHEMBL5041757 0.76 ADAM17 (0.45) ADAM17MMP13MMP2MMP9MMP3
SCHEMBL6023353 0.74 ADAM17 (0.57) ADAM17MMP13MMP3MMP7ADAMTS4
SCHEMBL6023092 0.72 ADAM17 (0.47) ADAM17MMP13MMP2MMP3ADAM33
SCHEMBL6318995 0.70 ADAM17 (1.00) ADAM17MMP13MMP2MMP9
SCHEMBL5041747 0.69 ADAM17 (0.49) ADAM17MMP13MMP2MMP9MMP3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1628974-A4 HYDANTOIN DERIVATIVES AS INHIBITORS OF TUMOR NECROSIS FACTOR-ALPHA CONVERTING ENZYME (TACE) BRISTOL MYERS SQUIBB CO (US) 2008-05-07 EP disclosed
EP-1628974-A2 HYDANTOIN DERIVATIVES AS INHIBITORS OF TUMOR NECROSIS FACTOR-ALPHA CONVERTING ENZYME (TACE) Bristol-Myers Squibb Company (US) 2006-03-01 EP disclosed
WO-2004108086-A2 HYDANTOIN DERIVATIVES AS INHIBITORS OF TUMOR NECROSIS FACTOR-α CONVERTING ENZYME (TACE) BRISTOL-MYERS SQUIBB COMPANY (US) 2004-12-16 WO disclosed