SCHEMBL71405

SCHEMBL71405

O=C(O)C(O)(c1ccccc1)c1ccco1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP2C9 P11712 2/20 0.48
CHRM3 P20309 3/20 0.42
CYP1A2 P05177 1/20 0.39
L3MBTL1 Q9Y468 2/20 0.39
HTT P42858 2/20 0.39
LMNA P02545 1/20 0.39
CYP2D6 P10635 1/20 0.38
HIF1A Q16665 1/20 0.38
MAPT P10636 1/20 0.38
PTPN1 P18031 2/20 0.37
CYP2C19 P33261 1/20 0.37
CES2 O00748 1/20 0.36
CES1 P23141 1/20 0.36
POLB P06746 1/20 0.36
PKM P14618 1/20 0.36
PTPN7 P35236 1/20 0.36
BLM P54132 1/20 0.36
KMT2A Q03164 1/20 0.36
ESR2 Q92731 1/20 0.36
RAB9A P51151 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
SCHEMBL11279510 0.89 CHRM3 (0.42) CYP2C9CHRM3CYP1A2L3MBTL1HTT
SCHEMBL2075002 0.88 PTPN1 (0.42) CYP2C9CHRM3L3MBTL1CYP2D6HIF1A
SCHEMBL73485 0.87 CHRM3 (0.41) CYP2C9CHRM3CYP1A2L3MBTL1HTT
Bromomethane SCHEMBL6308629 0.83 MAPT (0.42) CYP2C9CHRM3L3MBTL1CYP2D6HIF1A
SCHEMBL807675 0.83 PTPN1 (0.44) CHRM3L3MBTL1MAPTPTPN1CES2
SCHEMBL71406 0.82 KCNN4 (0.50) CHRM3L3MBTL1HTTLMNAHIF1A
Benzylic Acid SCHEMBL4414459 0.80 CYP2C9 (0.52) CYP2C9CYP1A2L3MBTL1HTTLMNA
SCHEMBL30230256 0.78 CES1 (0.44) MAPTPTPN1CYP2C19CES2CES1
Benzylic Acid SCHEMBL7066 0.77 CYP2C9 (0.74) CYP2C9CHRM3CYP1A2L3MBTL1HTT
SCHEMBL71754 0.76 MAPT (0.42) CHRM3L3MBTL1MAPTPTPN1CYP2C19

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 55 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120321565-A1 PHARMACEUTICAL COMPOSITIONS COMPRISING 17ALPHA-FURANYLESTERS OF 17BETA-CARBOTHIATE ANDROSTANES WITH A MUSCARINIC RECEPTOR ANTAGONIST GLAXOSMITHKLINE INTELLECTUAL PROPERTY MANAGEMENT LIMITED (GB) 2012-12-20 US claimed
US-20080214600-A1 Quaternized Quinuclidine Esters ALMIRALL PRODESFARMA, SA (ES) 2008-09-04 US claimed
EP-1725552-B1 NEW QUATERNIZED QUINUCLIDINE ESTERS ALMIRALL LAB (ES) 2008-06-25 EP claimed
EP-1725552-A1 NEW QUATERNIZED QUINUCLIDINE ESTERS Almirall Prodesfarma, S.A. (ES) 2006-11-29 EP claimed
US-20060002861-A1 Pharmaceutical compositions comprising 17alpha-furanylesters of 17beta-carbothiate androstanes with a muscarinic receptor antagonist GLAXOSMITHKLINE INTELLECTUAL PROPERTY MANAGEMENT LIMITED (GB) 2006-01-05 US claimed
WO-2005090342-A1 NEW QUATERNIZED QUINUCLIDINE ESTERS ALMIRALL PRODESFARMA, SA (ES) 2005-09-29 WO claimed
EP-1471919-B1 PHARMACEUTICAL COMPOSITIONS COMPRISING 17ALPHA-FURANYLESTERS OF 17BETA-CARBOTHIOATE ANDROSTANES WITH A MUSCARINIC RECEPTOR ANTAGONIST GLAXO GROUP LTD (GB) 2005-08-10 EP claimed
EP-1471919-A1 PHARMACEUTICAL COMPOSITIONS COMPRISING 17ALPHA-FURANYLESTERS OF 17BETA-CARBOTHIOATE ANDROSTANES WITH A MUSCARINIC RECEPTOR ANTAGONIST GLAXO GROUP LIMITED (GB) 2004-11-03 EP claimed
WO-2003066063-A1 PHARMACEUTICAL COMPOSITIONS COMPRISING 17ALPHA-FURANYLESTERS OF 17BETA-CARBOTHIOATE ANDROSTANES WITH A MUSCARINIC RECEPTOR ANTAGONIST GLAXO GROUP LIMITED (GB) 2003-08-14 WO claimed
US-10588895-B2 Quinuclidine derivatives and medicinal compositions containing the same ALMIRALL, S.A. (ES) 2020-03-17 US disclosed
US-20190183867-A1 NOVEL QUINUCLIDINE DERIVATIVES AND MEDICINAL COMPOSITIONS CONTAINING THE SAME ALMIRALL SA (ES) 2019-06-20 US disclosed
US-10034867-B2 Quinuclidine derivatives and medicinal compositions containing the same ALMIRALL, S.A. (ES) 2018-07-31 US disclosed
US-20170319557-A1 NOVEL QUINUCLIDINE DERIVATIVES AND MEDICINAL COMPOSITIONS CONTAINING THE SAME ALMIRALL PRODESFARMA, S.A. (ES) 2017-11-09 US disclosed
US-9687478-B2 Quinuclidine derivatives and medicinal compositions containing the same ALMIRALL, S.A. (ES) 2017-06-27 US disclosed
US-6750226-B2 FOR MANUFACTURE OF MEDICAMENT FOR USE IN THERAPY OF RESPIRATORY, URINARY OR GASTROINTESTINAL DISEASE ALMIRALL-PRODESFARMA, S.A. (ES) 2004-06-15 US disclosed
WO-2003066063-A1 PHARMACEUTICAL COMPOSITIONS COMPRISING 17ALPHA-FURANYLESTERS OF 17BETA-CARBOTHIOATE ANDROSTANES WITH A MUSCARINIC RECEPTOR ANTAGONIST GLAXO GROUP LIMITED (GB) 2003-08-14 WO disclosed
EP-1200431-B1 QUINUCLIDINE DERIVATIVES AND THEIR USE AS MUSCARINIC M3 RECEPTORS LIGANDS ALMIRALL PRODESFARMA AG (CH) 2003-03-26 EP disclosed
US-20030055080-A1 For manufacture of medicament for use in therapy of respiratory, urinary or gastrointestinal disease ALMIRALL, S.A. (ES) 2003-03-20 US disclosed
EP-1200431-A2 QUINUCLIDINE DERIVATIVES AND THEIR USE AS MUSCARINIC M3 RECEPTOR LIGANDS Almirall Prodesfarma, S.A. (ES) 2002-05-02 EP disclosed
WO-2001004118-A2 QUINUCLIDINE DERIVATIVES AND THEIR USE AS MUSCARINIC M3 RECEPTOR LIGANDS ALMIRALL PRODESFARMA S.A. (ES) 2001-01-18 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 (8 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-20080214600-A1 Quaternized Quinuclidine Esters NQO2, QPCT, QARS1 CYP2C9 83/4885CHRM3 222/4885CYP1A2 133/4885
US-10034867-B2 Quinuclidine derivatives and medicinal compositions containing the same H4C1; H4C2; H4C3; H4C4; H4C5; H4C6; H4C8; H4C9; H4C11; H4C12; H4C13; H4C14; H4C15; H4C16, CHRM3, OPRD1 CYP2C9 1053/4885CHRM3 2/4885CYP1A2 201/4885
US-20190183867-A1 NOVEL QUINUCLIDINE DERIVATIVES AND MEDICINAL COMPOSITIONS CONTAINING THE SAME CHRM3, CHRNB1, ARRB1 CYP2C9 2304/4885CHRM3 1/4885CYP1A2 306/4885
US-20030055080-A1 For manufacture of medicament for use in therapy of respiratory, urinary or gastrointestinal disease NR1H4, CHRM3, CHRM4 CYP2C9 810/4885CHRM3 2/4885CYP1A2 924/4885
US-20060002861-A1 Pharmaceutical compositions comprising 17alpha-furanylesters of 17beta-carbothiate androstanes with a muscarinic receptor antagonist CYP17A1, HSD17B7, NR5A1 CYP2C9 254/4885CHRM3 6/4885CYP1A2 138/4885
US-20120321565-A1 PHARMACEUTICAL COMPOSITIONS COMPRISING 17ALPHA-FURANYLESTERS OF 17BETA-CARBOTHIATE ANDROSTANES WITH A MUSCARINIC RECEPTOR ANTAGONIST CYP17A1, HSD17B7, NR5A1 CYP2C9 254/4885CHRM3 6/4885CYP1A2 138/4885
US-20170319557-A1 NOVEL QUINUCLIDINE DERIVATIVES AND MEDICINAL COMPOSITIONS CONTAINING THE SAME H4C1; H4C2; H4C3; H4C4; H4C5; H4C6; H4C8; H4C9; H4C11; H4C12; H4C13; H4C14; H4C15; H4C16, CHRM3, OPRD1 CYP2C9 1077/4885CHRM3 2/4885CYP1A2 218/4885
US-10588895-B2 Quinuclidine derivatives and medicinal compositions containing the same CHRM3, QDPR, CHRM2 CYP2C9 1525/4885CHRM3 1/4885CYP1A2 181/4885

“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.