SCHEMBL4400692

SCHEMBL4400692

Cc1cc[n+](CCCC#Cc2ccccc2C#CCCC[n+]2ccc(C)cc2)cc1

nearest known ligand 0.65

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CHRNA7 P36544 4/20 0.50
▸ CHRNA10 Q9GZZ6 4/20 0.50
▸ CHRNA9 Q9UGM1 4/20 0.50
▸ CHRNB2 P17787 2/20 0.50
▸ CHRNB4 P30926 2/20 0.50
▸ CHRNA3 P32297 2/20 0.50
▸ CHRNA4 P43681 2/20 0.50
▸ HTT P42858 1/20 0.46
▸ KDM4E B2RXH2 3/20 0.39
▸ ALDH1A1 P00352 3/20 0.39
▸ CYP3A4 P08684 2/20 0.39
▸ MAPT P10636 2/20 0.39
▸ CYP1A2 P05177 1/20 0.39
▸ CYP2C9 P11712 1/20 0.39
▸ CYP2C19 P33261 1/20 0.39
▸ HPGD P15428 1/20 0.38
▸ ALOX12 P18054 1/20 0.38
▸ HSD17B10 Q99714 1/20 0.38
▸ TDP1 Q9NUW8 1/20 0.38
▸ CHKA P35790 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
SCHEMBL13231441 0.88 CHRNA7 (0.55) CHRNA7CHRNA10CHRNA9CHRNB2CHRNB4
SCHEMBL4398970 0.84 CHRNA7 (0.59) CHRNA7CHRNA10CHRNA9CHRNB2CHRNB4
SCHEMBL4400616 0.84 CHRNA7 (0.52) CHRNA7CHRNA10CHRNA9CHRNB2CHRNB4
SCHEMBL4398816 0.83 CHRNA7 (0.51) CHRNA7CHRNA10CHRNA9CHRNB2CHRNB4
SCHEMBL12637960 0.81 CHRNA7 (0.55) CHRNA7CHRNA10CHRNA9CHRNB2CHRNB4
SCHEMBL12409003 0.80 CHRNA7 (0.49) CHRNA7CHRNA10CHRNA9CHRNB2CHRNB4
SCHEMBL4398980 0.80 CHRNA7 (0.51) CHRNA7CHRNA10CHRNA9CHRNB2CHRNB4
SCHEMBL13334255 0.80 CHRNA7 (0.58) CHRNA7CHRNA10CHRNA9CHRNB2CHRNB4
SCHEMBL4398974 0.80 CHRNA7 (0.42) CHRNA7CHRNA10CHRNA9CHRNB2CHRNB4
SCHEMBL4400698 0.79 BCHE (0.64) —

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 10 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-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-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-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 CHRNA7 448/4885CHRNA10 265/4885CHRNA9 454/4885
US-20160340335-A9 METHOD OF TREATING NEUROPATHIC PAIN INA, GAP43, ACHE CHRNA7 157/4885CHRNA10 126/4885CHRNA9 233/4885
US-20160279119-A9 BIS-QUATERNARY AMMONIUM SALTS AS PAIN MODULATING AGENTS RELA, FHIT, OPRL1 CHRNA7 448/4885CHRNA10 265/4885CHRNA9 454/4885
US-20100069432-A1 Bis-Quaternary Ammonium Salts and Methods for Modulating Neuronal Nicotinic Acetylcholine Receptors CHRNA2, CHRNA5, CHRNA4 CHRNA7 7/4885CHRNA10 4/4885CHRNA9 12/4885
US-20140011836-A1 METHOD OF TREATING NEUROPATHIC PAIN INA, GAP43, ACHE CHRNA7 157/4885CHRNA10 126/4885CHRNA9 233/4885

“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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