SCHEMBL10505083

SCHEMBL10505083

Cc1cc(OCC(O)CNCCNC(=O)CSCCO[N+](=O)[O-])c(C)c(C)c1O

nearest known ligand 0.36

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ ADRB2 P07550 9/20 0.36
▸ HTR1A P08908 4/20 0.36
▸ ADRB1 P08588 6/20 0.33
▸ KMT2A Q03164 3/20 0.32
▸ MEN1 O00255 2/20 0.32
▸ ADRB3 P13945 4/20 0.32
▸ CYP3A4 P08684 1/20 0.32
▸ CYP2D6 P10635 1/20 0.32
▸ ABCB1 P08183 1/20 0.32
▸ KDM4E B2RXH2 1/20 0.31
▸ CYP1A2 P05177 1/20 0.31
▸ ALOX15 P16050 1/20 0.31

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
SCHEMBL10502904 0.87 ADRB2 (0.39) ADRB2ADRB1
SCHEMBL10593495 0.86 ADRB1 (0.33) ADRB2ADRB1KMT2AMEN1ADRB3
SCHEMBL10505524 0.86 ADRB2 (0.38) ADRB2ADRB1KMT2AMEN1
SCHEMBL10864349 0.86 CYP3A4 (0.36) ADRB2HTR1AADRB1KMT2AMEN1
SCHEMBL10505093 0.82 ADRB1 (0.34) ADRB2ADRB1KMT2AMEN1ADRB3
SCHEMBL10504353 0.82 ADRB1 (0.33) ADRB2ADRB1KMT2AMEN1ADRB3
SCHEMBL10593126 0.80 KMT2A (0.34) KMT2AMEN1ABCB1
SCHEMBL10504503 0.79 HTR1A (0.37) ADRB2HTR1AADRB1KMT2AMEN1
SCHEMBL10863657 0.79 ABCB1 (0.34) ADRB2ADRB1KMT2AMEN1ADRB3
SCHEMBL10507041 0.79 ADRB3 (0.38) ADRB2ADRB1ADRB3

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-0200915-B1 AMINOPROPANOL DERIVATIVES, PROCESS FOR THEIR PREPARATION, THEIR USE AND MEDICINES CONTAINING THEM Roche Diagnostics GmbH (DE) 1989-09-27 — — EP disclosed
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