SCHEMBL7362630

SCHEMBL7362630

CCC(C(=O)O)N(CCc1ccc([N+](=O)[O-])cc1)c1cccc(C#N)c1

nearest known ligand 0.47

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 8/20 0.47
KCNJ1 P48048 2/20 0.47
FFAR1 O14842 2/20 0.40
KCNN4 O15554 1/20 0.40
KCNA5 P22460 1/20 0.40
CA12 O43570 1/20 0.40
CA1 P00915 1/20 0.40
CA2 P00918 1/20 0.40
CA4 P22748 1/20 0.40
CRHBP P24387 1/20 0.38
CRHR2 Q13324 1/20 0.38
CDC25C P30307 1/20 0.38
MMP12 P39900 1/20 0.36
MMP13 P45452 1/20 0.36
PKM P14618 1/20 0.36

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
SCHEMBL7360603 0.93 KCNH2 (0.45) KCNH2KCNJ1FFAR1KCNN4KCNA5
SCHEMBL7359457 0.88 FFAR1 (0.45) FFAR1KCNN4KCNA5MMP12MMP13
SCHEMBL7361444 0.87 KCNN4 (0.46) FFAR1KCNN4KCNA5MMP12MMP13
SCHEMBL7464056 0.85 FFAR1 (0.43) FFAR1KCNN4KCNA5MMP12MMP13
SCHEMBL7365992 0.79 KCNH2 (0.46) KCNH2KCNJ1FFAR1CA12CA1
SCHEMBL7462980 0.79 KCNH2 (0.44) KCNH2KCNJ1FFAR1KCNN4KCNA5
SCHEMBL7368444 0.79 FFAR1 (0.41) FFAR1KCNN4KCNA5MMP12MMP13
SCHEMBL7362625 0.75 KCNH2 (0.46) KCNH2KCNJ1CA12CA1CA2
SCHEMBL7462970 0.74 KCNH2 (0.43) KCNH2KCNJ1CA12CA1CA2
SCHEMBL7458452 0.71 KCNH2 (0.44) KCNH2KCNJ1CDC25C

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-0892780-B1 M-AMIDINO PHENYL ANALOGS AS FACTOR Xa INHIBITORS BRISTOL MYERS SQUIBB PHARMA CO (US) 2002-11-20 EP disclosed
EP-0892780-A1 M-AMIDINO PHENYL ANALOGS AS FACTOR Xa INHIBITORS THE DU PONT MERCK PHARMACEUTICAL COMPANY (US) 1999-01-27 EP disclosed
WO-1997030971-A1 M-AMIDINO PHENYL ANALOGS AS FACTOR Xa INHIBITORS THE DU PONT MERCK PHARMACEUTICAL COMPANY (US) 1997-08-28 WO disclosed