SCHEMBL4400661

SCHEMBL4400661

C(#Cc1cccc(C#CCCC[n+]2ccc3ccccc3c2)c1)CCC[n+]1ccc2ccccc2c1

nearest known ligand 0.72

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ BCHE P06276 11/20 0.58
▸ ACHE P22303 10/20 0.58
▸ CHRNA7 P36544 2/20 0.57
▸ CHRNA10 Q9GZZ6 2/20 0.57
▸ CHRNA9 Q9UGM1 2/20 0.57

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
SCHEMBL12637990 0.94 CHRNA7 (0.63) BCHEACHECHRNA7CHRNA10CHRNA9
SCHEMBL13231458 0.85 CHRNB2 (0.63) BCHEACHECHRNA7CHRNA10CHRNA9
SCHEMBL4400698 0.84 BCHE (0.64) BCHEACHE
SCHEMBL13334222 0.83 CHRNA7 (0.61) BCHEACHECHRNA7CHRNA10CHRNA9
Bromide SCHEMBL3309649 0.82 CHRNA7 (0.62) BCHEACHECHRNA7CHRNA10CHRNA9
SCHEMBL4400667 0.82 CHRNA7 (0.61) BCHEACHECHRNA7CHRNA10CHRNA9
SCHEMBL4398929 0.80 CHRNA7 (0.53) CHRNA7CHRNA10CHRNA9
SCHEMBL4398980 0.79 CHRNA7 (0.51) CHRNA7CHRNA10CHRNA9
SCHEMBL4401592 0.79 CHRNA7 (0.89) CHRNA7CHRNA10CHRNA9
SCHEMBL4400704 0.77 CHRNA7 (0.60) CHRNA7CHRNA10CHRNA9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160340335-A9 METHOD OF TREATING NEUROPATHIC PAIN UNIVERSITY OF UTAH (US) 2016-11-24 — — US disclosed
US-9499518-B2 Bis-quaternary ammonium salts as pain modulating agents UNIVERSITY OF KENTUCKY RESEARCH FOUNDATION (US) 2016-11-22 — — US disclosed
US-20160279119-A9 BIS-QUATERNARY AMMONIUM SALTS AS PAIN MODULATING AGENTS UNIVERSITY OF KENTUCKY RESEARCH FOUNDATION (US) 2016-09-29 — — US disclosed
US-20140011836-A1 METHOD OF TREATING NEUROPATHIC PAIN UNIVERSITY OF KENTUCKY RESEARCH FOUNDATION (US) 2014-01-09 — — US disclosed
US-8178678-B2 Bis-quaternary ammonium salts and methods for modulating neuronal nicotinic acetylcholine receptors UNIVERSITY OF KENTUCKY RESEARCH FOUNDATION (US) 2012-05-15 — — US disclosed
US-20110166177-A1 BIS-QUATERNARY AMMONIUM SALTS AS PAIN MODULATING AGENTS UNIVERSITY OF KENTUCKY RESEARCH FOUNDATION (US) 2011-07-07 — — US disclosed
US-20100069432-A1 Bis-Quaternary Ammonium Salts and Methods for Modulating Neuronal Nicotinic Acetylcholine Receptors UNIVERSITY OF KENTUCKY RESEARCH FOUNDATION (US) 2010-03-18 — — 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 (5 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-20110166177-A1 BIS-QUATERNARY AMMONIUM SALTS AS PAIN MODULATING AGENTS RELA, FHIT, OPRL1 BCHE 1340/4885ACHE 163/4885CHRNA7 448/4885
US-20160340335-A9 METHOD OF TREATING NEUROPATHIC PAIN INA, GAP43, ACHE BCHE 312/4885ACHE 3/4885CHRNA7 157/4885
US-20160279119-A9 BIS-QUATERNARY AMMONIUM SALTS AS PAIN MODULATING AGENTS RELA, FHIT, OPRL1 BCHE 1340/4885ACHE 163/4885CHRNA7 448/4885
US-20100069432-A1 Bis-Quaternary Ammonium Salts and Methods for Modulating Neuronal Nicotinic Acetylcholine Receptors CHRNA2, CHRNA5, CHRNA4 BCHE 39/4885ACHE 22/4885CHRNA7 7/4885
US-20140011836-A1 METHOD OF TREATING NEUROPATHIC PAIN INA, GAP43, ACHE BCHE 312/4885ACHE 3/4885CHRNA7 157/4885

“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.

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