SCHEMBL1234779

SCHEMBL1234779

O=C(O)C(O)(Cc1ccccc1)c1cccs1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 2/20 0.49
HIF1A Q16665 1/20 0.49
MMP1 P03956 1/20 0.41
MMP9 P14780 1/20 0.41
MMP13 P45452 1/20 0.41
KIF11 P52732 1/20 0.40
LMNA P02545 1/20 0.40
FDPS P14324 1/20 0.40
CHRM2 P08172 7/20 0.39
CHRM1 P11229 7/20 0.39
CHRM3 P20309 7/20 0.39
CYP1A2 P05177 2/20 0.39
CYP2C9 P11712 2/20 0.39
CYP2C19 P33261 2/20 0.39
RAB9A P51151 2/20 0.39
NPC1 O15118 2/20 0.39
HPGD P15428 1/20 0.39
KDM4E B2RXH2 1/20 0.37
ARG1 P05089 1/20 0.37
ARG2 P78540 1/20 0.37

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
SCHEMBL1234777 0.89 SMN1; SMN2 (0.43) SMN1; SMN2HIF1AMMP1MMP9MMP13
SCHEMBL1234124 0.84 GRM2 (0.44) SMN1; SMN2HIF1AKIF11CHRM2CHRM1
SCHEMBL11430256 0.81 ALDH1A1 (0.49) SMN1; SMN2HIF1AMMP1MMP9MMP13
SCHEMBL9482683 0.79 SMN1; SMN2 (0.47) SMN1; SMN2HIF1AMMP1MMP9MMP13
SCHEMBL28856676 0.77 KIF11 (0.37) SMN1; SMN2KIF11LMNACHRM2CHRM1
SCHEMBL1234123 0.76 NPC1 (0.42) SMN1; SMN2KIF11LMNACHRM2CHRM1
SCHEMBL1234755 0.76 CYP1A2 (0.59) SMN1; SMN2HIF1AKIF11FDPSCHRM1
SCHEMBL1234252 0.75 ALDH1A1 (0.44) SMN1; SMN2KIF11LMNACHRM2CHRM1
SCHEMBL28856677 0.74 KIF11 (0.35) SMN1; SMN2KIF11LMNACHRM2CHRM1
SCHEMBL1234277 0.73 GAA (0.40) KIF11CHRM2CHRM1CHRM3KDM4E

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 16 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-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 SMN1; SMN2 2856/4885HIF1A 1423/4885MMP1 4793/4885
US-20100234332-A1 NOVEL QUINUCLIDINE DERIVATIVES AND MEDICINAL COMPOSITIONS CONTAINING THE SAME NR0B1, NR4A1, NR0B2 SMN1; SMN2 2999/4885HIF1A 1436/4885MMP1 4808/4885
US-20040072863-A1 Novel quinuclidine derivatives and medicinal compositions containing the same CYP11B1, CYP3A7, CBR1 SMN1; SMN2 1298/4885HIF1A 1721/4885MMP1 4495/4885
US-20070105897-A1 Novel quinuclidine derivatives and medicinal compositions containing the same NR0B1, NR4A1, NR0B2 SMN1; SMN2 2318/4885HIF1A 1844/4885MMP1 4786/4885

“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.