SCHEMBL4661003

SCHEMBL4661003

Cc1ccc([O-])c([C@H](CC[N+](C)(C(C)C)C(C)C)c2ccccc2)c1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
LMNA P02545 5/20 0.43
CHRM2 P08172 4/20 0.43
CHRM1 P11229 4/20 0.43
CHRM3 P20309 3/20 0.43
KCNH2 Q12809 3/20 0.43
CHRM5 P08912 2/20 0.43
HRH1 P35367 2/20 0.43
SLC6A4 P31645 2/20 0.43
ADRA1A P35348 2/20 0.43
ESR1 P03372 1/20 0.43
CHRM4 P08173 1/20 0.43
MAPT P10636 1/20 0.43
KCNE1 P15382 1/20 0.43
PTGS1 P23219 1/20 0.43
HRH2 P25021 1/20 0.43
HTR2A P28223 1/20 0.43
OPRK1 P41145 1/20 0.43
KCNQ1 P51787 1/20 0.43
CACNA1C Q13936 1/20 0.43
SCN5A Q14524 1/20 0.43

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
SCHEMBL16887883 0.84 LMNA (0.62) LMNACHRM2CHRM1CHRM3KCNH2
SCHEMBL4661373 0.84 LMNA (0.62) LMNACHRM2CHRM1CHRM3KCNH2
Hydrochloric Acid SCHEMBL4660997 0.83 LMNA (0.61) LMNACHRM2CHRM1CHRM3KCNH2
Bromide SCHEMBL4662300 0.83 LMNA (0.61) LMNACHRM2CHRM1CHRM3KCNH2
Iodide SCHEMBL4661249 0.83 LMNA (0.61) LMNACHRM2CHRM1CHRM3KCNH2
SCHEMBL4771281 0.82 CHRM2 (0.41) LMNACHRM2CHRM1CHRM3KCNH2
SCHEMBL4662609 0.81 CHRM1 (0.49) LMNACHRM2CHRM1CHRM3KCNH2
Iodide SCHEMBL4661295 0.81 CHRM2 (0.41) LMNACHRM2CHRM1CHRM3KCNH2
Iodide SCHEMBL4661363 0.80 CHRM1 (0.48) LMNACHRM2CHRM1CHRM3KCNH2
SCHEMBL4662576 0.79 CHRM2 (0.42) LMNACHRM2CHRM1CHRM3KCNH2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1461306-B1 QUATERNARY AMMONIUM COMPOUNDS AND THEIR USE AS ANTIMUSCARINIC AGENTS PHARMACIA & UPJOHN CO LLC (US) 2008-12-24 EP claimed
US-6890920-B2 Quaternary ammonium compounds PHARMACIA & UPJOHN COMPANY (US) 2005-05-10 US claimed
US-20040220224-A1 Method of treating irritable bowel syndrome PFIZER INC 2004-11-04 US claimed
WO-2004091597-A2 METHOD OF TREATING IRRITABLE BOWEL SYNDROME (IBS) PHARMACIA & UPJOHN COMPANY LLC (US) 2004-10-28 WO claimed
US-20040209916-A1 Combination therapies PFIZER INC 2004-10-21 US claimed
US-20030158176-A1 Quaternary ammonium compounds PHARMACIA & UPJOHN COMPANY 2003-08-21 US claimed
EP-1461306-B1 QUATERNARY AMMONIUM COMPOUNDS AND THEIR USE AS ANTIMUSCARINIC AGENTS PHARMACIA & UPJOHN CO LLC (US) 2008-12-24 EP disclosed
US-7439397-B2 reacting methyl bromide and 2-[(1R)-3-(diisopropylamino)-1-phenylpropyl]-4-(trifluoromethyl) phenol; formation of (3R)-3-[2-hydroxy-5-(trifluoromethyl)phenyl]-N,N-diisopropyl-N-methyl-3-phenylpropan-1-aminium bromide; asthma, chronic obstructive pulmonary disorder, allergic and infectious rhinitis PFIZER INC (US) 2008-10-21 US disclosed
US-20050148672-A1 Quaternary ammonium compounds RICHARDS IVAN (US) 2005-07-07 US disclosed
US-6890920-B2 Quaternary ammonium compounds PHARMACIA & UPJOHN COMPANY (US) 2005-05-10 US disclosed
US-20040220224-A1 Method of treating irritable bowel syndrome PFIZER INC 2004-11-04 US disclosed
US-20040209916-A1 Combination therapies PFIZER INC 2004-10-21 US disclosed
US-20030158176-A1 Quaternary ammonium compounds PHARMACIA & UPJOHN COMPANY 2003-08-21 US 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-20040209916-A1 Combination therapies ADRA2C, ADRB2, ADRA2A LMNA 4231/4885CHRM2 30/4885CHRM1 33/4885
US-20030158176-A1 Quaternary ammonium compounds CLIC1, CLIC4, CORO1C LMNA 3978/4885CHRM2 157/4885CHRM1 27/4885
US-20050148672-A1 Quaternary ammonium compounds BET1, EP300, BRD4 LMNA 2702/4885CHRM2 2552/4885CHRM1 985/4885
US-20040220224-A1 Method of treating irritable bowel syndrome SI, VIP, SLC10A2 LMNA 4280/4885CHRM2 950/4885CHRM1 1033/4885

“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.