SCHEMBL12136649

SCHEMBL12136649

COC(=O)COC(=O)COC(=O)C(C)c1ccc2cc(OC(=O)CCCCCON(O)O)ccc2c1

nearest known ligand 0.43

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 5/20 0.42
MTNR1A P48039 1/20 0.40
MTNR1B P49286 1/20 0.40
TDP1 Q9NUW8 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
PTGS1 P23219 2/20 0.37
AKR1C3 P42330 2/20 0.37
AKR1C2 P52895 2/20 0.37
CDC42 P60953 1/20 0.37
RAC1 P63000 1/20 0.37
CYP1A2 P05177 1/20 0.37
TSHR P16473 1/20 0.37
SLC22A6 Q4U2R8 1/20 0.37
PDE3B Q13370 1/20 0.36
PDE3A Q14432 1/20 0.36
P2RY12 Q9H244 1/20 0.36
OPRM1 P35372 1/20 0.36
OPRD1 P41143 1/20 0.36

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
SCHEMBL10144537 0.98 PTGS2 (0.43) PTGS2MTNR1AMTNR1BTDP1L3MBTL1
SCHEMBL13199789 0.94 MTNR1A (0.41) PTGS2MTNR1AMTNR1BTDP1L3MBTL1
SCHEMBL12136650 0.92 MTNR1A (0.37) PTGS2MTNR1AMTNR1BTDP1L3MBTL1
SCHEMBL10144533 0.91 MTNR1A (0.39) PTGS2MTNR1AMTNR1BTDP1L3MBTL1
SCHEMBL12136840 0.90 PTGS2 (0.41) PTGS2MTNR1AMTNR1BTDP1L3MBTL1
SCHEMBL13206420 0.87 PTGS2 (0.39) PTGS2MTNR1AMTNR1BTDP1L3MBTL1
SCHEMBL13206077 0.86 PTGS2 (0.40) PTGS2MTNR1AMTNR1BTDP1L3MBTL1
SCHEMBL10144564 0.85 PTGS2 (0.41) PTGS2MTNR1AMTNR1BTDP1L3MBTL1
SCHEMBL12135490 0.85 PTGS2 (0.41) PTGS2MTNR1AMTNR1BTDP1L3MBTL1
SCHEMBL10121564 0.85 TDP1 (0.44) PTGS2TDP1L3MBTL1PTGS1AKR1C3

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
US-8062653-B2 Controlled release of nitric oxide and drugs from functionalized macromers and oligomers BEZWADA BIOMEDICAL, LLC (US) 2011-11-22 US disclosed