SCHEMBL72501

SCHEMBL72501

O=C(O)C(O)(c1ccsc1)c1ccsc1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP2C9 P11712 2/20 0.45
LCK P06239 1/20 0.45
FYN P06241 1/20 0.45
DAO P14920 1/20 0.45
CYP2D6 P10635 1/20 0.42
HIF1A Q16665 1/20 0.42
CES2 O00748 1/20 0.41
CES1 P23141 1/20 0.41
HDAC1 Q13547 1/20 0.36
CHRM3 P20309 3/20 0.36
CHRM2 P08172 2/20 0.36
CHRM1 P11229 2/20 0.36
HPGD P15428 1/20 0.35
NPC1 O15118 1/20 0.34
RAB9A P51151 1/20 0.34
ACMSD Q8TDX5 1/20 0.33
GRM2 Q14416 1/20 0.33
GRM3 Q14832 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.32

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
SCHEMBL4619786 0.92 CYP2C9 (0.53) CYP2C9LCKFYNDAOCYP2D6
SCHEMBL72500 0.83 CES2 (0.41) LCKFYNDAOCES2CES1
SCHEMBL14408516 0.81 CES2 (0.40) LCKFYNDAOCES2CES1
SCHEMBL253783 0.79 LCK (0.42) CYP2C9LCKFYNDAOCYP2D6
SCHEMBL29226476 0.79 LCK (0.42) CYP2C9LCKFYNDAOCYP2D6
SCHEMBL14408510 0.77 CYP2C9 (0.38) CYP2C9LCKFYNDAOCYP2D6
SCHEMBL10806885 0.77 LCK (0.43) LCKFYNDAOCYP2D6CES2
SCHEMBL2791848 0.77 LCK (0.43) LCKFYNDAOCYP2D6CES2
SCHEMBL4890803 0.76 KCNN4 (0.40) LCKFYNDAOCES2CES1
Hydrochloric Acid SCHEMBL9402271 0.75 LCK (0.42) LCKFYNDAOCYP2D6CES2

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 47 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-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
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-RE46417-E1 Quinuclidine derivatives and their use as muscarinic M3 receptor ligands ALMIRALL, S.A. (ES) 2017-05-30 US disclosed
US-20160296503-A1 NOVEL QUINUCLIDINE DERIVATIVES AND MEDICINAL COMPOSITIONS CONTAINING THE SAME ALMIRALL PRODESFARMA, S.A. (ES) 2016-10-13 US disclosed
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 disclosed
US-20040132768-A1 substituted with (hetero)aryl carbonyloxy group and quaternized, e.g., 3(R)-Diphenylacetoxy-1-(3-phenoxy-propyl)-1-azoniabicyclo[2.2.2]octane; bromide; antimuscarinic agents for treating COPD, chronic bronchitis, asthma and rhinitis. ALMIRALL PRODESFARMA, S.A. (ES) 2004-07-08 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 (9 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-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 1053/4885LCK 3819/4885FYN 4365/4885
US-20160296503-A1 NOVEL QUINUCLIDINE DERIVATIVES AND MEDICINAL COMPOSITIONS CONTAINING THE SAME H4C1; H4C2; H4C3; H4C4; H4C5; H4C6; H4C8; H4C9; H4C11; H4C12; H4C13; H4C14; H4C15; H4C16, NQO2, CHRM3 CYP2C9 1408/4885LCK 4210/4885FYN 4479/4885
US-20040132768-A1 substituted with (hetero)aryl carbonyloxy group and quaternized, e.g., 3(R)-Diphenylacetoxy-1-(3-phenoxy-propyl)-1-azoniabicyclo[2.2.2]octane; bromide; antimuscarinic agents for treating COPD, chronic bronchitis, asthma and rhinitis. CHRM3, CBR1, CHRNB1 CYP2C9 447/4885LCK 3006/4885FYN 2736/4885
US-20190183867-A1 NOVEL QUINUCLIDINE DERIVATIVES AND MEDICINAL COMPOSITIONS CONTAINING THE SAME CHRM3, CHRNB1, ARRB1 CYP2C9 2304/4885LCK 2758/4885FYN 3553/4885
US-20030055080-A1 For manufacture of medicament for use in therapy of respiratory, urinary or gastrointestinal disease NR1H4, CHRM3, CHRM4 CYP2C9 810/4885LCK 2832/4885FYN 3227/4885
US-20060002861-A1 Pharmaceutical compositions comprising 17alpha-furanylesters of 17beta-carbothiate androstanes with a muscarinic receptor antagonist CYP17A1, HSD17B7, NR5A1 CYP2C9 254/4885LCK 1499/4885FYN 1907/4885
US-20120321565-A1 PHARMACEUTICAL COMPOSITIONS COMPRISING 17ALPHA-FURANYLESTERS OF 17BETA-CARBOTHIATE ANDROSTANES WITH A MUSCARINIC RECEPTOR ANTAGONIST CYP17A1, HSD17B7, NR5A1 CYP2C9 254/4885LCK 1499/4885FYN 1907/4885
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 1077/4885LCK 3807/4885FYN 4311/4885
US-10588895-B2 Quinuclidine derivatives and medicinal compositions containing the same CHRM3, QDPR, CHRM2 CYP2C9 1525/4885LCK 2433/4885FYN 3517/4885

“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.