SCHEMBL1234072

SCHEMBL1234072

[O]C(=O)C(O)(c1cccs1)C1CCCCC1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CHRM3 P20309 10/20 0.56
CHRM2 P08172 9/20 0.56
CHRM1 P11229 9/20 0.56
CHRM4 P08173 1/20 0.56
KEAP1 Q14145 1/20 0.45
NFE2L2 Q16236 1/20 0.45
HPGD P15428 3/20 0.44
RAB9A P51151 3/20 0.44
ALDH1A1 P00352 3/20 0.44
TSHR P16473 2/20 0.44
MEN1 O00255 2/20 0.44
KMT2A Q03164 2/20 0.44
NPC1 O15118 2/20 0.44
CYP1A2 P05177 1/20 0.44
CYP3A4 P08684 1/20 0.44
CYP2D6 P10635 1/20 0.44
CYP2C19 P33261 1/20 0.44
HSD17B10 Q99714 1/20 0.42
LMNA P02545 1/20 0.41
GAA P10253 1/20 0.41

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
SCHEMBL156566 0.98 CHRM3 (0.55) CHRM3CHRM2CHRM1CHRM4KEAP1
SCHEMBL1234816 0.98 CHRM3 (0.55) CHRM3CHRM2CHRM1CHRM4KEAP1
SCHEMBL4636347 0.98 CHRM3 (0.55) CHRM3CHRM2CHRM1CHRM4KEAP1
SCHEMBL2795334 0.88 KEAP1 (0.57) CHRM3CHRM2CHRM1CHRM4KEAP1
SCHEMBL4968719 0.88 KEAP1 (0.57) CHRM3CHRM2CHRM1CHRM4KEAP1
SCHEMBL3101388 0.88 KEAP1 (0.57) CHRM3CHRM2CHRM1CHRM4KEAP1
SCHEMBL1086681 0.88 KEAP1 (0.57) CHRM3CHRM2CHRM1CHRM4KEAP1
SCHEMBL14408507 0.86 CHRM3 (0.58) CHRM3CHRM2CHRM1CHRM4KEAP1
SCHEMBL1234819 0.86 KEAP1 (0.58) CHRM3CHRM2CHRM1CHRM4KEAP1
SCHEMBL156567 0.86 KEAP1 (0.58) CHRM3CHRM2CHRM1CHRM4KEAP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7893087-B2 3(R)-1-Phenethyl-(9[H]-xanthene-9-carbonyloxy)-1-azoniabicyclo[2.2.2] octane quaternary salt with a mono- or polyvalent anion; antimuscarinic agents used to treat chronic obstructive pulmonary disease, chronic bronchitis, bronchial hyperreactivity, asthma, or rhinitis ALMIRALL, S.A. (ES) 2011-02-22 US claimed
US-20100234332-A1 NOVEL QUINUCLIDINE DERIVATIVES AND MEDICINAL COMPOSITIONS CONTAINING THE SAME PRAT QUINONES MARIA 2010-09-16 US claimed
US-20070129398-A1 Novel quinuclidine derivatives and medicinal compositions containing the same ALMIRALL, S.A. (ES) 2007-06-07 US claimed
US-20070105897-A1 Novel quinuclidine derivatives and medicinal compositions containing the same ALMIRALL, S.A. (ES) 2007-05-10 US claimed
US-7122558-B2 Quinuclidine derivatives and medicinal compositions containing the same ALMIRALL PRODESFARMA AG (CH) 2006-10-17 US claimed
EP-1353919-B1 NOVEL QUINUCLIDINE DERIVATIVES AND MEDICINAL COMPOSITIONS CONTAINING THE SAME ALMIRALL PRODESFARMA AG (CH) 2006-07-26 EP claimed
US-20040072863-A1 Novel quinuclidine derivatives and medicinal compositions containing the same ALMIRALL, S.A. (ES) 2004-04-15 US claimed
EP-1353919-A2 NOVEL QUINUCLIDINE DERIVATIVES AND MEDICINAL COMPOSITIONS CONTAINING THE SAME Almirall Prodesfarma AG (CH) 2003-10-22 EP claimed
WO-2002053564-A2 QUINUCLIDINE DERIVATIVES AND THEIR USE AS M3 ANTAGONISTS ALMIRALL PRODESFARMA AG (CH) 2002-07-11 WO claimed
US-7893087-B2 3(R)-1-Phenethyl-(9[H]-xanthene-9-carbonyloxy)-1-azoniabicyclo[2.2.2] octane quaternary salt with a mono- or polyvalent anion; antimuscarinic agents used to treat chronic obstructive pulmonary disease, chronic bronchitis, bronchial hyperreactivity, asthma, or rhinitis ALMIRALL, S.A. (ES) 2011-02-22 US disclosed
US-7879874-B2 3(R)-1-Phenethyl-(9[H]-xanthene-9-carbonyloxy)-1-azoniabicyclo[2.2.2] octane quaternary salt with a mono- or polyvalent anion; antimuscarinic agents used to treat chronic obstructive pulmonary disease, chronic bronchitis, bronchial hyperreactivity, asthma, or rhinitis ALMIRALL, S.A. (ES) 2011-02-01 US disclosed
US-20100234332-A1 NOVEL QUINUCLIDINE DERIVATIVES AND MEDICINAL COMPOSITIONS CONTAINING THE SAME PRAT QUINONES MARIA 2010-09-16 US disclosed
US-20070129398-A1 Novel quinuclidine derivatives and medicinal compositions containing the same ALMIRALL, S.A. (ES) 2007-06-07 US disclosed
US-20070105897-A1 Novel quinuclidine derivatives and medicinal compositions containing the same ALMIRALL, S.A. (ES) 2007-05-10 US disclosed
US-7122558-B2 Quinuclidine derivatives and medicinal compositions containing the same ALMIRALL PRODESFARMA AG (CH) 2006-10-17 US disclosed
EP-1353919-B1 NOVEL QUINUCLIDINE DERIVATIVES AND MEDICINAL COMPOSITIONS CONTAINING THE SAME ALMIRALL PRODESFARMA AG (CH) 2006-07-26 EP disclosed
US-20040072863-A1 Novel quinuclidine derivatives and medicinal compositions containing the same ALMIRALL, S.A. (ES) 2004-04-15 US disclosed
EP-1353919-A2 NOVEL QUINUCLIDINE DERIVATIVES AND MEDICINAL COMPOSITIONS CONTAINING THE SAME Almirall Prodesfarma AG (CH) 2003-10-22 EP disclosed
WO-2002053564-A2 QUINUCLIDINE DERIVATIVES AND THEIR USE AS M3 ANTAGONISTS ALMIRALL PRODESFARMA AG (CH) 2002-07-11 WO 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 (4 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-20070129398-A1 Novel quinuclidine derivatives and medicinal compositions containing the same NR0B1, NR2C2, NR1I3 CHRM3 15/4885CHRM2 35/4885CHRM1 41/4885
US-20100234332-A1 NOVEL QUINUCLIDINE DERIVATIVES AND MEDICINAL COMPOSITIONS CONTAINING THE SAME NR0B1, NR4A1, NR0B2 CHRM3 12/4885CHRM2 28/4885CHRM1 26/4885
US-20040072863-A1 Novel quinuclidine derivatives and medicinal compositions containing the same CYP11B1, CYP3A7, CBR1 CHRM3 26/4885CHRM2 36/4885CHRM1 23/4885
US-20070105897-A1 Novel quinuclidine derivatives and medicinal compositions containing the same NR0B1, NR4A1, NR0B2 CHRM3 9/4885CHRM2 28/4885CHRM1 23/4885

“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.