SCHEMBL6866945

SCHEMBL6866945

C/C=C(/c1cccc(OC)c1)C(C)CN(C)C

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PRSS1 P07477 1/20 0.46
PRSS2 P07478 1/20 0.46
PRSS3 P35030 1/20 0.46
CES2 O00748 1/20 0.45
CES1 P23141 1/20 0.45
NPC1 O15118 1/20 0.43
RAB9A P51151 1/20 0.43
PARP1 P09874 1/20 0.43
AOC3 Q16853 1/20 0.43
SLC6A2 P23975 1/20 0.42
SLC6A4 P31645 1/20 0.42
ABCG2 Q9UNQ0 1/20 0.40
PDE4A P27815 1/20 0.40
PDE4B Q07343 1/20 0.40
PDE4C Q08493 1/20 0.40
PDE4D Q08499 1/20 0.40
CTNNB1 P35222 1/20 0.40
WNT3A P56704 1/20 0.40
CHRM2 P08172 1/20 0.40
CHRM1 P11229 1/20 0.40

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
SCHEMBL3265873 1.00 PRSS1 (0.46) PRSS1PRSS2PRSS3CES2CES1
SCHEMBL3265911 1.00 PRSS1 (0.46) PRSS1PRSS2PRSS3CES2CES1
SCHEMBL763899 1.00 PRSS1 (0.46) PRSS1PRSS2PRSS3CES2CES1
SCHEMBL3265910 1.00 PRSS1 (0.46) PRSS1PRSS2PRSS3CES2CES1
SCHEMBL752474 1.00 PRSS1 (0.46) PRSS1PRSS2PRSS3CES2CES1
SCHEMBL2155095 1.00 PRSS1 (0.46) PRSS1PRSS2PRSS3CES2CES1
SCHEMBL3895796 1.00 PRSS1 (0.46) PRSS1PRSS2PRSS3CES2CES1
SCHEMBL2322090 1.00 PRSS1 (0.46) PRSS1PRSS2PRSS3CES2CES1
Hydrochloric Acid SCHEMBL4260638 0.99 PRSS1 (0.45) PRSS1PRSS2PRSS3CES2CES1
Hydrochloric Acid SCHEMBL670429 0.99 PRSS1 (0.45) PRSS1PRSS2PRSS3CES2CES1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170233330-A1 Process for the preparation of 3-[(1R,2R)-3-(Dimethylamino)-1-ethyl-2-methylpropyl]-phenol SANDOZ AG (CH) 2017-08-17 US disclosed
US-20170233330-A1 Process for the preparation of 3-[(1R,2R)-3-(Dimethylamino)-1-ethyl-2-methylpropyl]-phenol SANDOZ AG (CH) 2017-08-17 US disclosed
WO-2016023913-A1 PROCESS FOR THE PREPARATION OF 3-[(1R,2R)-3-(DIMETHYLAMINO)-1-ETHYL-2-METHYLPROPYL]-PHENOL SANDOZ AG (CH) 2016-02-18 WO disclosed
EP-0983995-B1 Pharmaceutically-active dimethyl-(3-aryl-but-3-enyl)-amine compounds GRUENENTHAL GMBH (DE) 2004-03-31 EP disclosed
EP-1069106-B1 Dimethyl-(3-aryl-but-3-enyl) amine derivatives with analgesic activity GRUENENTHAL GMBH (DE) 2004-01-28 EP disclosed
EP-0799819-B1 1-Dimethylaminomethyl 2-phenyl cycloalk-2-ene derivatives with analgesic activity GRUENENTHAL GMBH (DE) 2002-09-11 EP disclosed
EP-1069106-A2 Dimethyl-(3-aryl-but-3-enyl) amine derivatives with analgesic activity Grünenthal GmbH (DE) 2001-01-17 EP disclosed
EP-0983995-A2 Pharmaceutically-active dimethyl-(3-aryl-but-3-enyl)-amine compounds Grünenthal GmbH (DE) 2000-03-08 EP disclosed
EP-0799819-A1 Dimethyl-(3-aryl-but-3-enyl) amine derivatives with analgesic activity Grünenthal GmbH (DE) 1997-10-08 EP disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20170233330-A1 Process for the preparation of 3-[(1R,2R)-3-(Dimethylamino)-1-ethyl-2-methylpropyl]-phenol AGTR1, SAT1, TMT1A PRSS1 901/4885PRSS2 855/4885PRSS3 1169/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.