SCHEMBL363979

SCHEMBL363979

CC(C)C(=O)O[C@@H](OC(=O)Nc1cc[c]cc1)C(C)C

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HPGD P15428 4/20 0.41
SMN1; SMN2 Q16637 4/20 0.41
RAB9A P51151 4/20 0.41
NPC1 O15118 3/20 0.41
CYP1A2 P05177 1/20 0.41
CYP2D6 P10635 1/20 0.41
CYP2C9 P11712 1/20 0.41
CYP2C19 P33261 1/20 0.41
MAPT P10636 3/20 0.38
KDM4E B2RXH2 1/20 0.36
ALOX15 P16050 1/20 0.35
CASP3 P42574 3/20 0.34
CASP7 P55210 1/20 0.34
CASP9 P55211 1/20 0.34
CASP6 P55212 1/20 0.34
CASP8 Q14790 1/20 0.34
L3MBTL1 Q9Y468 2/20 0.34
ALDH1A1 P00352 4/20 0.33
LMNA P02545 3/20 0.33
HTT P42858 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
SCHEMBL358839 0.85 HPGD (0.43) HPGDSMN1; SMN2RAB9ANPC1CYP1A2
SCHEMBL2358907 0.79 SMN1; SMN2 (0.62) HPGDSMN1; SMN2RAB9ANPC1CYP1A2
SCHEMBL351929 0.77 CASP3 (0.42) HPGDSMN1; SMN2RAB9ANPC1CYP1A2
SCHEMBL349358 0.77 CASP3 (0.42) HPGDSMN1; SMN2RAB9ANPC1CYP1A2
SCHEMBL358841 0.76 NPC1 (0.48) HPGDSMN1; SMN2RAB9ANPC1MAPT
SCHEMBL349357 0.75 CRHBP (0.45) HPGDSMN1; SMN2RAB9ANPC1CYP1A2
SCHEMBL351928 0.75 CRHBP (0.45) HPGDSMN1; SMN2RAB9ANPC1CYP1A2
SCHEMBL1196294 0.71 SMN1; SMN2 (0.61) HPGDSMN1; SMN2RAB9ANPC1CYP1A2
SCHEMBL17928315 0.71 TSHR (0.35) SMN1; SMN2ALOX15
SCHEMBL12132613 0.70 CHRNB2 (0.39) SMN1; SMN2CYP2D6ALDH1A1LMNA

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-2012009646-A1 METHODS OF TREATING FRAGILE X SYNDROME, DOWN'S SYNDROME, AUTISM AND RELATED DISORDERS XENOPORT, INC. (US) 2012-01-19 WO disclosed