SCHEMBL628319

SCHEMBL628319

C=CCOC(=O)C(C)(C)CN

nearest known ligand 0.38

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
MAPT P10636 3/20 0.38
TSHR P16473 2/20 0.38
CACNA1B Q00975 1/20 0.38
APBA1 Q02410 1/20 0.38
CYP3A4 P08684 1/20 0.36
ALDH1A1 P00352 3/20 0.35
HSD17B10 Q99714 2/20 0.35
TDP1 Q9NUW8 1/20 0.35
KDM4E B2RXH2 1/20 0.32
TP53 P04637 1/20 0.32
HPGD P15428 1/20 0.32
CYP4F2 P78329 1/20 0.31
CYP4A11 Q02928 1/20 0.31
SMN1; SMN2 Q16637 1/20 0.31
RHOA P61586 1/20 0.30
MEN1 O00255 1/20 0.30
KMT2A Q03164 1/20 0.30
POLB P06746 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
SCHEMBL27366742 0.83 TSHR (0.40) MAPTTSHRCACNA1BAPBA1CYP3A4
SCHEMBL8678916 0.82 TSHR (0.39) MAPTTSHRCACNA1BAPBA1CYP3A4
SCHEMBL750654 0.82 TSHR (0.43) MAPTTSHRCACNA1BAPBA1CYP3A4
SCHEMBL6050114 0.82 TSHR (0.39) MAPTTSHRCACNA1BAPBA1CYP3A4
SCHEMBL11430153 0.80 CYP4F2 (0.44) MAPTTSHRCACNA1BAPBA1CYP3A4
Ammonia Solution, Strong SCHEMBL27928496 0.80 TSHR (0.38) MAPTTSHRCACNA1BAPBA1CYP3A4
SCHEMBL10823258 0.80 TSHR (0.38) MAPTTSHRCACNA1BAPBA1CYP3A4
SCHEMBL1680282 0.79 MAPT (0.40) MAPTTSHRCACNA1BAPBA1CYP3A4
SCHEMBL194466 0.79 TSHR (0.42) MAPTTSHRCACNA1BAPBA1CYP3A4
SCHEMBL7866089 0.79 TSHR (0.42) MAPTTSHRCACNA1BAPBA1CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2934454-A1 ANTI-DANDRUFF COMPOSITION L'Oréal (FR) 2015-10-28 EP disclosed
WO-2014095625-A1 ANTI-DANDRUFF COMPOSITION L'OREAL (FR) 2014-06-26 WO disclosed
WO-2012021472-A2 COMPOSITIONS AND METHODS FOR SEALING THE SURFACE OF KERATINOUS SUBSTRATES L'OREAL S. A. (FR) 2012-02-16 WO disclosed