SCHEMBL10503910

SCHEMBL10503910

O=C(CCCO[N+](=O)[O-])NCCNCC(O)COc1cccc2c1CCS(=O)(=O)O2

nearest known ligand 0.40

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ ADRB1 P08588 15/20 0.40
▸ ADRB2 P07550 12/20 0.40
▸ ADRB3 P13945 2/20 0.36
▸ KDM4E B2RXH2 1/20 0.36
▸ MEN1 O00255 1/20 0.36
▸ CYP1A2 P05177 1/20 0.36
▸ ALOX15 P16050 1/20 0.36
▸ KMT2A Q03164 1/20 0.36

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
SCHEMBL10504355 0.89 ADRB2 (0.37) ADRB1ADRB2ADRB3MEN1CYP1A2
SCHEMBL10593355 0.84 ADRB2 (0.41) ADRB1ADRB2ADRB3KDM4EMEN1
SCHEMBL10504729 0.80 ADRB1 (0.54) ADRB1ADRB2ADRB3
SCHEMBL10505162 0.80 ADRB1 (0.47) ADRB1ADRB2ADRB3
SCHEMBL10504024 0.78 ADRB2 (0.41) ADRB1ADRB2ADRB3
SCHEMBL10504922 0.77 ADRB1 (0.46) ADRB1ADRB2ADRB3
SCHEMBL10503886 0.77 HTR1A (0.39) ADRB1ADRB2ADRB3MEN1CYP1A2
SCHEMBL10505367 0.77 ADRB2 (0.41) ADRB1ADRB2ADRB3
Fumaric Acid SCHEMBL10504541 0.76 ADRB1 (0.51) ADRB1ADRB2ADRB3KDM4EMEN1
SCHEMBL10503927 0.76 ADRB3 (0.51) ADRB1ADRB2ADRB3KDM4EMEN1

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 2 patents. 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
US-4863949-A CARDIOVASCULAR DISORDER TREATMENT BOEHRINGER MANNHEIM GMBH (DE) 1989-09-05 — — US disclosed
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