SCHEMBL379428

SCHEMBL379428

C=CC(=O)NC(C)(C)C([O])=O

nearest known ligand 0.42

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.42
CYP3A4 P08684 1/20 0.42
CYP2C9 P11712 1/20 0.42
CYP2C19 P33261 1/20 0.42
TSHR P16473 2/20 0.39
MEN1 O00255 1/20 0.38
KMT2A Q03164 1/20 0.38
MAPK1 P28482 1/20 0.37
TDP1 Q9NUW8 1/20 0.37
TGM2 P21980 2/20 0.36
ZDHHC20 Q5W0Z9 1/20 0.32
ZDHHC2 Q9UIJ5 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
SCHEMBL3116054 0.83 ALDH1A1 (0.43) ALDH1A1CYP3A4CYP2C9CYP2C19TSHR
SCHEMBL1420537 0.81 ALDH1A1 (0.46) ALDH1A1CYP3A4CYP2C9CYP2C19TSHR
SCHEMBL27640713 0.79 ALDH1A1 (0.44) ALDH1A1CYP3A4CYP2C9CYP2C19TSHR
SCHEMBL1420931 0.79 ALDH1A1 (0.41) ALDH1A1CYP3A4CYP2C9CYP2C19TSHR
Bicarbonate SCHEMBL8361455 0.78 ALDH1A1 (0.47) ALDH1A1CYP3A4CYP2C9CYP2C19TSHR
SCHEMBL4314501 0.77 ALDH1A1 (0.43) ALDH1A1CYP3A4CYP2C9CYP2C19TSHR
SCHEMBL26478897 0.77 ALDH1A1 (0.40) ALDH1A1CYP3A4CYP2C9CYP2C19TSHR
SCHEMBL7101115 0.77 ALDH1A1 (0.46) ALDH1A1CYP3A4CYP2C9CYP2C19TSHR
SCHEMBL26705 0.77
SCHEMBL10548864 0.76 ALDH1A1 (0.42) ALDH1A1CYP3A4CYP2C9CYP2C19TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8900556-B2 Hardenable thermally responsive compositions 3M INNOVATIVE PROPERTIES COMPANY (US) 2014-12-02 US disclosed
EP-1590000-B1 HARDENABLE THERMALLY RESPONSIVE COMPOSITIONS 3M INNOVATIVE PROPERTIES CO (US) 2012-01-25 EP disclosed
US-20070207094-A1 HARDENABLE THERMALLY RESPONSIVE COMPOSITIONS 3M INNOVATIVE PROPERTIES COMPANY 2007-09-06 US disclosed
EP-1590000-A1 HARDENABLE THERMALLY RESPONSIVE COMPOSITIONS 3M Innovative Properties Company (US) 2005-11-02 EP disclosed
WO-2004069278-A1 HARDENABLE THERMALLY RESPONSIVE COMPOSITIONS 3M INNOVATIVE PROPERTIES COMPANY (US) 2004-08-19 WO disclosed
US-20040151691-A1 viscosity modifier (particularly an ethylene oxide-propylene oxide block polymer), polymerizable component (particularly an acrylate) ; and water; especially for use in dental compositions 3M INNOVATIVE PROPERTIES COMPANY 2004-08-05 US disclosed