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Sugi Predict / Compounds / SCHEMBL14398788

SCHEMBL14398788

SCHEMBL14398788

CC(C)[C@@H]1CCC2(C(=O)O)CC[C@]3(C)C(CC[C@@H]4C5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CCC43C)[C@@H]12

nearest known ligand 0.55

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ GPBAR1 Q8TDU6 17/20 0.55
▸ PRKCD Q05655 1/20 0.55
▸ NOS2 P35228 3/20 0.51
▸ KEAP1 Q14145 1/20 0.47

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
SCHEMBL5445741 1.00 GPBAR1 (0.55) GPBAR1PRKCDNOS2KEAP1
SCHEMBL14400845 1.00 GPBAR1 (0.55) GPBAR1PRKCDNOS2KEAP1
SCHEMBL14400846 0.86 TDP1 (0.56) GPBAR1PRKCDNOS2
SCHEMBL5444459 0.86 TDP1 (0.56) GPBAR1PRKCDNOS2
SCHEMBL13351911 0.85 GPBAR1 (0.64) GPBAR1
SCHEMBL14398790 0.85 GPBAR1 (0.64) GPBAR1
SCHEMBL5442215 0.85 GPBAR1 (0.64) GPBAR1
SCHEMBL3525117 0.85 GPBAR1 (0.64) GPBAR1
SCHEMBL13754299 0.79 NOS2 (0.48) GPBAR1PRKCDNOS2KEAP1
Dihydrobetulonic Acid SCHEMBL10061167 0.78 GPBAR1 (0.71) GPBAR1PRKCD

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-2007112043-A2 SYNTHETIC PENTACYCLIC TRITERPENOIDS AND DERIVATIVES OF BETULINIC ACID AND BETULIN ADVANCED LIFE SCIENCES INC. (US) 2007-10-04 — — WO disclosed
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