Sugi Predict

Sugi Predict / Compounds / SCHEMBL3099952

SCHEMBL3099952

SCHEMBL3099952

O=C(O)[C@@](O)(c1cccs1)C1CCCC1

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ KEAP1 Q14145 1/20 0.58
▸ NFE2L2 Q16236 1/20 0.58
▸ CHRM3 P20309 11/20 0.55
▸ CHRM2 P08172 9/20 0.55
▸ CHRM1 P11229 9/20 0.55
▸ CHRM4 P08173 1/20 0.54
▸ TSHR P16473 2/20 0.43
▸ HSD17B10 Q99714 1/20 0.43
▸ RAB9A P51151 4/20 0.42
▸ NPC1 O15118 3/20 0.42
▸ HPGD P15428 2/20 0.42
▸ MEN1 O00255 2/20 0.42
▸ ALDH1A1 P00352 2/20 0.42
▸ KMT2A Q03164 2/20 0.42
▸ CYP1A2 P05177 1/20 0.42
▸ CYP3A4 P08684 1/20 0.42
▸ CYP2D6 P10635 1/20 0.42
▸ CYP2C19 P33261 1/20 0.42
▸ MAPT P10636 2/20 0.42
▸ LMNA P02545 1/20 0.42

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
SCHEMBL1234819 1.00 KEAP1 (0.58) KEAP1NFE2L2CHRM3CHRM2CHRM1
SCHEMBL156567 1.00 KEAP1 (0.58) KEAP1NFE2L2CHRM3CHRM2CHRM1
SCHEMBL4968719 0.98 KEAP1 (0.57) KEAP1NFE2L2CHRM3CHRM2CHRM1
SCHEMBL3101388 0.98 KEAP1 (0.57) KEAP1NFE2L2CHRM3CHRM2CHRM1
Fluoride SCHEMBL16146044 0.98 KEAP1 (0.57) KEAP1NFE2L2CHRM3CHRM2CHRM1
SCHEMBL2795334 0.98 KEAP1 (0.57) KEAP1NFE2L2CHRM3CHRM2CHRM1
SCHEMBL1086681 0.98 KEAP1 (0.57) KEAP1NFE2L2CHRM3CHRM2CHRM1
SCHEMBL1101040 0.89 CHRM3 (0.52) KEAP1NFE2L2CHRM3CHRM2CHRM1
SCHEMBL1101076 0.88 CHRM3 (0.53) KEAP1NFE2L2CHRM3CHRM2CHRM1
SCHEMBL156566 0.87 CHRM3 (0.55) KEAP1NFE2L2CHRM3CHRM2CHRM1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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
WO-2005090342-A1 NEW QUATERNIZED QUINUCLIDINE ESTERS ALMIRALL PRODESFARMA, SA (ES) 2005-09-29 — — WO claimed
US-20100234332-A1 NOVEL QUINUCLIDINE DERIVATIVES AND MEDICINAL COMPOSITIONS CONTAINING THE SAME PRAT QUINONES MARIA 2010-09-16 — — US disclosed
US-7569598-B2 Process for the preparation of the R,R (or S,S) configured glycopyrronium stereoisomer MEDA PHARMA GMBH & CO. KG (DE) 2009-08-04 — — US disclosed
US-20080214600-A1 Quaternized Quinuclidine Esters ALMIRALL PRODESFARMA, SA (ES) 2008-09-04 — — US disclosed
EP-1725552-B1 NEW QUATERNIZED QUINUCLIDINE ESTERS ALMIRALL LAB (ES) 2008-06-25 — — EP 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
EP-1725552-A1 NEW QUATERNIZED QUINUCLIDINE ESTERS Almirall Prodesfarma, S.A. (ES) 2006-11-29 — — EP disclosed
US-7122558-B2 Quinuclidine derivatives and medicinal compositions containing the same ALMIRALL PRODESFARMA AG (CH) 2006-10-17 — — US disclosed
US-20060167275-A1 Process for the preparation of the r,r (or s,s) configured glycopyrronium stereoisomer PHARMACON FORSCHUNG UND BERATUNG G.M.B.H. (AT) 2006-07-27 — — US disclosed
EP-1353919-B1 NOVEL QUINUCLIDINE DERIVATIVES AND MEDICINAL COMPOSITIONS CONTAINING THE SAME ALMIRALL PRODESFARMA AG (CH) 2006-07-26 — — EP disclosed
WO-2005090342-A1 NEW QUATERNIZED QUINUCLIDINE ESTERS ALMIRALL PRODESFARMA, SA (ES) 2005-09-29 — — WO 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 (6 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 KEAP1 84/4885NFE2L2 182/4885CHRM3 222/4885
US-20070129398-A1 Novel quinuclidine derivatives and medicinal compositions containing the same NR0B1, NR2C2, NR1I3 KEAP1 1729/4885NFE2L2 1063/4885CHRM3 15/4885
US-20060167275-A1 Process for the preparation of the r,r (or s,s) configured glycopyrronium stereoisomer GYPA, TSHR, TRHR KEAP1 3801/4885NFE2L2 4734/4885CHRM3 151/4885
US-20100234332-A1 NOVEL QUINUCLIDINE DERIVATIVES AND MEDICINAL COMPOSITIONS CONTAINING THE SAME NR0B1, NR4A1, NR0B2 KEAP1 1990/4885NFE2L2 1361/4885CHRM3 12/4885
US-20040072863-A1 Novel quinuclidine derivatives and medicinal compositions containing the same CYP11B1, CYP3A7, CBR1 KEAP1 1020/4885NFE2L2 901/4885CHRM3 26/4885
US-20070105897-A1 Novel quinuclidine derivatives and medicinal compositions containing the same NR0B1, NR4A1, NR0B2 KEAP1 1689/4885NFE2L2 1259/4885CHRM3 9/4885

“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.