SCHEMBL3945406

SCHEMBL3945406

CC(=O)C(C)C(O)n1ccc([N+](=O)[O-])n1

nearest known ligand 0.43

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
F2 P00734 3/20 0.43
PLAU P00749 3/20 0.43
KLKB1 P03952 3/20 0.43
ELANE P08246 3/20 0.43
KMT2A Q03164 3/20 0.40
PKM P14618 2/20 0.37
LMNA P02545 2/20 0.36
GAA P10253 3/20 0.34
ALDH1A1 P00352 2/20 0.34
POLB P06746 1/20 0.33
CYP1A2 P05177 2/20 0.33
CYP3A4 P08684 2/20 0.33
CYP2C19 P33261 2/20 0.33
MEN1 O00255 1/20 0.33
RECQL P46063 1/20 0.33
CYP2D6 P10635 1/20 0.33

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
SCHEMBL1863155 0.77 F2 (0.44) F2PLAUKLKB1ELANEKMT2A
SCHEMBL21826382 0.77 F2 (0.48) F2PLAUKLKB1ELANEKMT2A
SCHEMBL21826394 0.77 F2 (0.48) F2PLAUKLKB1ELANEKMT2A
SCHEMBL21826733 0.76 F2 (0.44) F2PLAUKLKB1ELANEKMT2A
SCHEMBL1067129 0.76 F2 (0.41) F2PLAUKLKB1ELANEKMT2A
SCHEMBL21825683 0.76 F2 (0.44) F2PLAUKLKB1ELANEKMT2A
SCHEMBL21825838 0.74 F2 (0.42) F2PLAUKLKB1ELANEKMT2A
SCHEMBL21825839 0.74 F2 (0.42) F2PLAUKLKB1ELANEKMT2A
SCHEMBL21826682 0.73 F2 (0.43) F2PLAUKLKB1ELANEKMT2A
SCHEMBL21826680 0.73 F2 (0.43) F2PLAUKLKB1ELANEKMT2A

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-2046755-A2 PYRAZOLES AS GLUCOKINASE ACTIVATORS F. Hoffmann-Roche AG (CH) 2009-04-15 EP disclosed
WO-2008012227-A2 PYRAZOLES AS GLUCOKINASE ACTIVATORS F. HOFFMANN-LA ROCHE AG (CH) 2008-01-31 WO disclosed