SCHEMBL1414756

SCHEMBL1414756

O=C(OC12CC3CC(CC(C3)C1)C2)C12CCC(CC1)C2

nearest known ligand 0.45

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
SCN1A P35498 1/20 0.45
SCN2A Q99250 1/20 0.45
SCN3A Q9NY46 1/20 0.45
NPSR1 Q6W5P4 3/20 0.42
ALDH1A1 P00352 3/20 0.42
HTT P42858 1/20 0.42
MAPT P10636 2/20 0.38
GAA P10253 1/20 0.38
XBP1 P17861 1/20 0.38
CYP19A1 P11511 3/20 0.36
GLA P06280 1/20 0.36
MEN1 O00255 1/20 0.36
KMT2A Q03164 1/20 0.36
HSD11B1 P28845 2/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
PRKCA P17252 1/20 0.35
CYP17A1 P05093 2/20 0.35
NAAA Q02083 1/20 0.35
CA2 P00918 1/20 0.35

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
SCHEMBL1300037 0.86 SCN1A (0.51) SCN1ASCN2ASCN3ANPSR1ALDH1A1
SCHEMBL17344412 0.81 NPSR1 (0.46) SCN1ASCN2ASCN3ANPSR1ALDH1A1
SCHEMBL16311932 0.77 SCN1A (0.47) SCN1ASCN2ASCN3ANPSR1ALDH1A1
SCHEMBL2515948 0.76 ALDH1A1 (0.38) SCN1ASCN2ASCN3ANPSR1ALDH1A1
SCHEMBL7600486 0.74 ALDH1A1 (0.37) SCN1ASCN2ASCN3ANPSR1ALDH1A1
SCHEMBL6273274 0.74 NPSR1 (0.54) SCN1ASCN2ASCN3ANPSR1ALDH1A1
SCHEMBL1699800 0.72 ALDH1A1 (0.36) SCN1ASCN2ASCN3ANPSR1ALDH1A1
SCHEMBL11884387 0.72 NPSR1 (0.36) SCN1ASCN2ASCN3ANPSR1ALDH1A1
SCHEMBL3704482 0.72 ALDH1A1 (0.42) SCN1ASCN2ASCN3ANPSR1ALDH1A1
SCHEMBL6026926 0.71 CYP19A1 (0.35) SCN1ASCN2ASCN3AMAPTGAA

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-1182188-B1 Method for producing carboxylic acid tertiary alkyl ester HONSHU CHEMICAL IND (JP) 2011-03-09 EP disclosed
US-6492542-B2 CONTINUALLY ADDING AN ESTERIFICATION AGENT POSSESSING A MONOVALENT ACID GROUP, WHICH AGENT IS ESTER-INTERCHANGEABLE WITH A TERTIARY ALCOHOL, TO A MIXED FLUID OF A CARBOXYLIC ACID AND A TERTIARY ALCOHOL HONSHU CHEMICAL INDUSTRY CO., LTD. (JP) 2002-12-10 US disclosed
EP-1182188-A2 Method for producing carboxylic acid tertiary alkyl ester Honshu Chemical Industry Co., Ltd. (JP) 2002-02-27 EP disclosed