SCHEMBL727055

SCHEMBL727055

C[S+](C)c1ccc(C(=O)C(C)(C)N2CCOCC2)cc1.F[B-](F)(F)F

nearest known ligand 0.59

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.59
SMN1; SMN2 Q16637 3/20 0.59
TSHR P16473 1/20 0.59
MAPK1 P28482 1/20 0.59
HRH3 Q9Y5N1 1/20 0.43
MLYCD O95822 2/20 0.39
HSP90AA1 P07900 1/20 0.36
HSP90AB1 P08238 1/20 0.36
NPC1 O15118 1/20 0.35
RAB9A P51151 1/20 0.35
KDM4E B2RXH2 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
LMNA P02545 1/20 0.34
MAPT P10636 1/20 0.34
PKM P14618 1/20 0.34
CYP2D6 P10635 1/20 0.34
PHGDH O43175 2/20 0.33
HPGD P15428 1/20 0.33
ALOX15 P16050 1/20 0.33
MGLL Q99685 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
SCHEMBL726300 0.87 ALDH1A1 (0.54) ALDH1A1SMN1; SMN2TSHRMAPK1HRH3
SCHEMBL726073 0.86 ALDH1A1 (0.42) ALDH1A1SMN1; SMN2TSHRMAPK1HRH3
SCHEMBL727293 0.85 ALDH1A1 (0.54) ALDH1A1SMN1; SMN2TSHRMAPK1HRH3
SCHEMBL725548 0.84 ALDH1A1 (0.56) ALDH1A1SMN1; SMN2TSHRMAPK1HRH3
SCHEMBL726144 0.83 ALDH1A1 (0.62) ALDH1A1SMN1; SMN2TSHRMAPK1HRH3
SCHEMBL10106068 0.81 ALDH1A1 (0.59) ALDH1A1SMN1; SMN2TSHRMAPK1HRH3
SCHEMBL727294 0.81 ALDH1A1 (0.53) ALDH1A1SMN1; SMN2TSHRMAPK1HRH3
SCHEMBL600821 0.80 SMN1; SMN2 (0.68) ALDH1A1SMN1; SMN2TSHRMAPK1HRH3
SCHEMBL10941442 0.79 ALDH1A1 (0.72) ALDH1A1SMN1; SMN2TSHRMAPK1HRH3
SCHEMBL10940747 0.79 SMN1; SMN2 (0.72) ALDH1A1SMN1; SMN2TSHRMAPK1HRH3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2585431-B1 METAL FREE BLEACHING COMPOSITION BASF SE (DE) 2017-09-06 EP disclosed
US-9657435-B2 Metal free bleaching composition BASF SE (DE) 2017-05-23 US disclosed
US-20130117941-A1 METAL FREE BLEACHING COMPOSITION BASF SE (DE) 2013-05-16 US disclosed
EP-2585431-A1 METAL FREE BLEACHING COMPOSITION BASF SE (DE) 2013-05-01 EP disclosed
WO-2012000846-A1 METAL FREE BLEACHING COMPOSITION BASF SE (DE) 2012-01-05 WO disclosed