SCHEMBL5046377

SCHEMBL5046377

CC(=O)Oc1ccc(OCCCO[N+](=O)[O-])cc1

nearest known ligand 0.57

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CA12 O43570 3/20 0.57
CA1 P00915 3/20 0.57
CA2 P00918 3/20 0.57
CA4 P22748 3/20 0.57
CA9 Q16790 3/20 0.57
PTGS2 P35354 2/20 0.51
MAPT P10636 3/20 0.45
L3MBTL1 Q9Y468 1/20 0.45
POLB P06746 1/20 0.45
PKM P14618 1/20 0.45
LMNA P02545 1/20 0.44
GAA P10253 1/20 0.44
MEN1 O00255 1/20 0.43
KMT2A Q03164 1/20 0.43
ESR1 P03372 1/20 0.41
ELANE P08246 1/20 0.40
CRHBP P24387 1/20 0.40
CRHR2 Q13324 1/20 0.40

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
SCHEMBL3099109 0.81 MAPT (0.68) CA12CA1CA2CA4CA9
SCHEMBL3026943 0.79 CA12 (0.59) CA12CA1CA2CA4CA9
SCHEMBL9517976 0.78 ELANE (0.59) MAPTL3MBTL1PKMLMNAGAA
SCHEMBL8350895 0.78 TP53 (0.56) L3MBTL1LMNAGAA
SCHEMBL3104512 0.78 MAPT (0.68) CA12CA1CA2CA4CA9
SCHEMBL16599337 0.78 MAPT (0.47) CA12CA1CA2CA4CA9
SCHEMBL5267194 0.77 PTGS2 (0.57) CA12CA1CA2CA4CA9
SCHEMBL2762835 0.77 CA12 (0.56) CA12CA1CA2CA4CA9
SCHEMBL3093420 0.77 MAPT (0.67) CA12CA1CA2CA4CA9
SCHEMBL15941568 0.76 TP53 (0.59) CA12CA1CA2CA4CA9

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-1951653-A1 SALICYLIC ACID DERIVATIVES NicOx S.A. (FR) 2008-08-06 EP disclosed
WO-2007060112-A1 SALICYLIC ACID DERIVATIVES NICOX S.A. (FR) 2007-05-31 WO disclosed