SCHEMBL6869422

SCHEMBL6869422

N=C(NO)c1ccc(NC(C(=O)O)c2ccc(OCc3ccccc3)cc2OCCO)cc1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
F7 P08709 11/20 0.47
F10 P00742 10/20 0.47
F2 P00734 10/20 0.47
PRSS1 P07477 10/20 0.47
F3 P13726 4/20 0.47
PRSS2 P07478 3/20 0.47
PRSS3 P35030 3/20 0.47
PPARG P37231 1/20 0.43
SMPD1 P17405 2/20 0.40
SGMS2 Q8NHU3 1/20 0.39
SPHK2 Q9NRA0 1/20 0.39
SPHK1 Q9NYA1 1/20 0.39
HDAC3 O15379 1/20 0.39
APP P05067 1/20 0.39
ACHE P22303 1/20 0.39
HDAC4 P56524 1/20 0.39
HDAC1 Q13547 1/20 0.39
HDAC7 Q8WUI4 1/20 0.39
HDAC2 Q92769 1/20 0.39
HDAC8 Q9BY41 1/20 0.39

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
SCHEMBL5883278 0.90 F7 (0.58) F7F10F2PRSS1F3
SCHEMBL5882514 0.87 F10 (0.43) F7F10F2PRSS1F3
SCHEMBL5883181 0.83 MAOB (0.47) PPARGSMPD1SGMS2
SCHEMBL7414799 0.81 F10 (0.50) F7F10F2PRSS1F3
SCHEMBL5883027 0.79 F10 (0.47) F7F10F2PRSS1F3
SCHEMBL5883981 0.78 F7 (0.53) F7F10F2PRSS1F3
SCHEMBL7410198 0.77 F10 (0.45) F7F10F2PRSS1F3
SCHEMBL5883376 0.76 MAOB (0.47) F7F10F2PRSS1F3
SCHEMBL7139369 0.76 F7 (0.48) F7F10F2PRSS1F3
SCHEMBL7139374 0.76 F7 (0.48) F7F10F2PRSS1F3

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-1149069-B1 PHENYLGLYCINE DERIVATIVES HOFFMANN LA ROCHE (CH) 2004-08-25 EP disclosed
EP-1149069-A1 PHENYLGLYCINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2001-10-31 EP disclosed
WO-2000035858-A1 PHENYLGLYCINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2000-06-22 WO disclosed