SCHEMBL5179409

SCHEMBL5179409

CCC(CC)C(=O)O.O=C(O)COc1ccccc1

nearest known ligand 0.69

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALOX15 P16050 1/20 0.69
ALDH1A1 P00352 2/20 0.57
TSHR P16473 1/20 0.57
PTPN7 P35236 2/20 0.56
MEN1 O00255 1/20 0.56
MAPT P10636 1/20 0.56
KMT2A Q03164 1/20 0.56
PTPN12 Q05209 1/20 0.56
FFAR1 O14842 2/20 0.53
SMN1; SMN2 Q16637 1/20 0.53
LMNA P02545 1/20 0.51
GLA P06280 1/20 0.50
L3MBTL1 Q9Y468 1/20 0.50
CYP19A1 P11511 1/20 0.47
ESR1 P03372 1/20 0.47
PLA2G4B P0C869 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
SCHEMBL28238268 0.84 ALOX15 (0.77) ALOX15ALDH1A1TSHRPTPN7MEN1
Alcohol SCHEMBL27641690 0.83 ALOX15 (0.83) ALOX15ALDH1A1TSHRPTPN7MEN1
SCHEMBL1318870 0.83 ALOX15 (1.00) ALOX15ALDH1A1PTPN7MEN1MAPT
SCHEMBL8127 0.83 ALOX15 (1.00) ALOX15ALDH1A1PTPN7MEN1MAPT
SCHEMBL11052073 0.82 LMNA (0.53) ALOX15FFAR1LMNA
Diphenylether SCHEMBL3551621 0.82 PPARA (0.56) TSHRMEN1KMT2AFFAR1SMN1; SMN2
SCHEMBL11766418 0.82 ALOX15 (0.80) ALOX15ALDH1A1TSHRPTPN7MEN1
Chloromethane SCHEMBL27319474 0.81 ALOX15 (0.87) ALOX15ALDH1A1TSHRPTPN7MEN1
SCHEMBL27597865 0.81 ALOX15 (0.87) ALOX15ALDH1A1TSHRPTPN7MEN1
Hydrochloric Acid SCHEMBL7049631 0.81 ALOX15 (0.95) ALOX15ALDH1A1PTPN7MEN1MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1596869-A4 NOVEL COCRYSTALLIZATION S S C I INC (US) 2007-04-25 EP claimed
WO-2004064762-A9 NOVEL COCRYSTALLIZATION S S C I INC (US) 2006-07-27 WO claimed
EP-1596869-A2 NOVEL COCRYSTALLIZATION S.S.C.I., Inc (US) 2005-11-23 EP claimed
WO-2004064762-A2 NOVEL COCRYSTALLIZATION S.S.C.I. INC. (US) 2004-08-05 WO claimed