SCHEMBL3698287

SCHEMBL3698287

C=CC(=O)OCC[N+](C)(C)CCCCCCCCCCCO

nearest known ligand 0.52

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
TSHR P16473 7/20 0.52
ALDH1A1 P00352 4/20 0.52
CYP3A4 P08684 2/20 0.52
HPGD P15428 1/20 0.47
TP53 P04637 3/20 0.43
HIF1A Q16665 3/20 0.43
HSD17B10 Q99714 1/20 0.43
DNM1 Q05193 2/20 0.38
THRB P10828 2/20 0.37
MAPK1 P28482 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
BBOX1 O75936 1/20 0.33

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
SCHEMBL1476262 0.87 TSHR (0.61) TSHRALDH1A1CYP3A4HPGDTP53
SCHEMBL9480197 0.87 TSHR (0.61) TSHRALDH1A1CYP3A4HPGDTP53
SCHEMBL9482851 0.87 TSHR (0.61) TSHRALDH1A1CYP3A4HPGDTP53
SCHEMBL1478181 0.87 TSHR (0.61) TSHRALDH1A1CYP3A4HPGDTP53
SCHEMBL3704021 0.87 TSHR (0.61) TSHRALDH1A1CYP3A4HPGDTP53
SCHEMBL5693523 0.87 TSHR (0.61) TSHRALDH1A1CYP3A4HPGDTP53
SCHEMBL9480136 0.87 TSHR (0.61) TSHRALDH1A1CYP3A4HPGDTP53
SCHEMBL9481026 0.87 TSHR (0.61) TSHRALDH1A1CYP3A4HPGDTP53
SCHEMBL9485642 0.87 TSHR (0.61) TSHRALDH1A1CYP3A4HPGDTP53
Hydrochloric Acid SCHEMBL7619758 0.86 TSHR (0.59) TSHRALDH1A1CYP3A4HPGDTP53

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
EP-2453293-A1 OPHTHALMIC LENS Menicon Co., Ltd. (JP) 2012-05-16 EP disclosed