SCHEMBL1039721

SCHEMBL1039721

COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H](OCCCO[N+](=O)[O-])[C@@H]3c3ccc(OC)cc3)cc21

nearest known ligand 0.37

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
AXL P30530 1/20 0.37
MERTK Q12866 1/20 0.37
THRB P10828 5/20 0.34
TP53 P04637 3/20 0.34
MAPT P10636 4/20 0.33
REN P00797 1/20 0.33
BMP1 P13497 1/20 0.33
ALDH1A1 P00352 1/20 0.32
CYP3A4 P08684 1/20 0.32
CYP2D6 P10635 1/20 0.32
CYP2C19 P33261 1/20 0.32
LMNA P02545 2/20 0.31
SMN1; SMN2 Q16637 1/20 0.31
RORC P51449 3/20 0.31
PDE4B Q07343 1/20 0.31
GPR119 Q8TDV5 2/20 0.30
ESR1 P03372 1/20 0.30

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
SCHEMBL1035648 0.94 AXL (0.35) AXLMERTKTHRBTP53MAPT
SCHEMBL1040042 0.94 AXL (0.38) AXLMERTKTHRBTP53MAPT
SCHEMBL1038201 0.93 AXL (0.37) AXLMERTKTHRBTP53MAPT
SCHEMBL1037887 0.92 AXL (0.36) AXLMERTKTHRBTP53MAPT
SCHEMBL3943030 0.92 REN (0.35) THRBTP53MAPTRENALDH1A1
SCHEMBL1075627 0.92 REN (0.35) THRBTP53MAPTRENALDH1A1
SCHEMBL3943023 0.92 REN (0.35) THRBTP53MAPTRENALDH1A1
SCHEMBL1039802 0.91 AXL (0.39) AXLMERTKTHRBTP53MAPT
SCHEMBL1039394 0.90 AXL (0.38) AXLMERTKTHRBTP53MAPT
SCHEMBL1036310 0.90 AXL (0.36) AXLMERTKTHRBTP53MAPT

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 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2049514-B1 NITRATE ESTERS OF PIPERIDINES NOVARTIS AG (CH) 2011-01-26 EP disclosed