SCHEMBL3950223

SCHEMBL3950223

CC(C)(C)[N+]1(C(=O)[O-])C[C@@H](O)C[C@@H]1COc1ccccc1

nearest known ligand 0.34

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
FFAR4 Q5NUL3 3/20 0.34
CHRM3 P20309 1/20 0.33
PPARG P37231 1/20 0.33
TDP1 Q9NUW8 1/20 0.33
NPC1 O15118 1/20 0.33
POLB P06746 1/20 0.33
CASP3 P42574 1/20 0.33
RAB9A P51151 1/20 0.33
SENP7 Q9BQF6 1/20 0.33
HPGD P15428 1/20 0.33
SSTR4 P31391 1/20 0.33
MEN1 O00255 1/20 0.33
KMT2A Q03164 1/20 0.33
PPARA Q07869 1/20 0.33
ALOX15 P16050 1/20 0.33
LMNA P02545 1/20 0.32
ALPL P05186 1/20 0.32
ALPI P09923 1/20 0.32
ALPG P10696 1/20 0.32

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
SCHEMBL3952247 0.87 FFAR4 (0.33) FFAR4CHRM3TDP1NPC1POLB
SCHEMBL3948516 0.84 SCN3A (0.34) FFAR4CHRM3NPC1POLBCASP3
SCHEMBL3954707 0.81 TDP1 (0.32) FFAR4CHRM3TDP1MEN1KMT2A
SCHEMBL3946190 0.75 SSTR4 (0.34) FFAR4SSTR4MEN1KMT2ALMNA
SCHEMBL3950301 0.74 CPT2 (0.41) POLBMEN1KMT2ALMNA
SCHEMBL1302820 0.67 LMNA (0.44) LMNA
SCHEMBL1693004 0.64 ALDH1A1 (0.34) POLBHPGDMEN1KMT2A
SCHEMBL6234024 0.62 LMNA (0.35) LMNA
SCHEMBL8059551 0.61 CYP1A2 (0.45) POLBMEN1KMT2A
SCHEMBL3949073 0.61

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
WO-2009026197-A1 NOVEL CATHEPSIN C INHIBITORS AND THEIR USE GLAXO GROUP LIMITED (GB) 2009-02-26 WO disclosed