SCHEMBL6537801

SCHEMBL6537801

C=C(C(=O)O)C(=O)ONc1cc(OC)ccc1[N+](=O)[O-]

nearest known ligand 0.53

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
AKR1C3 P42330 6/20 0.53
AKR1C2 P52895 6/20 0.53
AKR1B10 O60218 2/20 0.53
AKR1B1 P15121 2/20 0.53
AKR1C4 P17516 2/20 0.53
AKR1C1 Q04828 2/20 0.53
SMN1; SMN2 Q16637 4/20 0.50
MAPT P10636 5/20 0.46
NPC1 O15118 4/20 0.46
RAB9A P51151 4/20 0.46
MAPK1 P28482 1/20 0.46
MEN1 O00255 4/20 0.46
KMT2A Q03164 4/20 0.46
HPGD P15428 1/20 0.46
ALDH1A1 P00352 3/20 0.46
LMNA P02545 2/20 0.43
ABCB1 P08183 1/20 0.42
ABCC1 P33527 1/20 0.42
POLB P06746 1/20 0.42

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
SCHEMBL6537433 0.82 ALDH1A1 (0.47) MAPTMAPK1MEN1KMT2AALDH1A1
SCHEMBL6537758 0.80 RECQL (0.44) SMN1; SMN2MAPTNPC1RAB9AMAPK1
SCHEMBL6537526 0.78 ALDH1A1 (0.50) SMN1; SMN2MAPTNPC1RAB9AMAPK1
SCHEMBL7210379 0.77 MAPT (0.49) AKR1C3AKR1C2AKR1B10AKR1B1AKR1C4
SCHEMBL7210382 0.77 MAPT (0.49) AKR1C3AKR1C2AKR1B10AKR1B1AKR1C4
Oxalic Acid SCHEMBL20984441 0.77 AKR1C3 (0.60) AKR1C3AKR1C2AKR1B10AKR1B1AKR1C4
SCHEMBL3496332 0.76 SMN1; SMN2 (0.66) AKR1C3AKR1C2AKR1B10AKR1B1AKR1C4
SCHEMBL3496338 0.76 SMN1; SMN2 (0.66) AKR1C3AKR1C2AKR1B10AKR1B1AKR1C4
SCHEMBL8474164 0.73 MAPT (0.59) AKR1C3AKR1C2AKR1B10AKR1B1AKR1C4
SCHEMBL6537797 0.73 MAPT (0.59) AKR1C3AKR1C2AKR1B10AKR1B1AKR1C4

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-0876345-B1 HETEROCYCLIC COMPOUNDS AS H+-ATPASES FUJISAWA PHARMACEUTICAL CO (JP) 2004-08-18 EP disclosed
EP-0876345-A1 HETEROCYCLIC COMPOUNDS AS H+-ATPASES FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 1998-11-11 EP disclosed
WO-1997014681-A1 HETEROCYCLIC COMPOUNDS AS H+-ATPASES FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 1997-04-24 WO disclosed