SCHEMBL4398988

SCHEMBL4398988

OCCCc1ccc[n+](CCCc2ccc(-c3ccc(CCC[n+]4cccc(CCCO)c4)cc3)cc2)c1

nearest known ligand 0.67

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
CHRNA7 P36544 6/20 0.51
CHRNA10 Q9GZZ6 6/20 0.51
CHRNA9 Q9UGM1 6/20 0.51
HDAC1 Q13547 2/20 0.48
HDAC4 P56524 1/20 0.47
KDM4E B2RXH2 1/20 0.41
LTA4H P09960 1/20 0.41
EPHX2 P34913 1/20 0.41
CA2 P00918 1/20 0.40
GPR84 Q9NQS5 1/20 0.40
CYP2D6 P10635 1/20 0.38

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
SCHEMBL4401284 0.92 HDAC1 (0.56) CHRNA7CHRNA10CHRNA9HDAC1HDAC4
SCHEMBL21490445 0.90 HDAC1 (0.53) CHRNA7CHRNA10CHRNA9HDAC1HDAC4
SCHEMBL13813038 0.86 CHRNA7 (0.50) CHRNA7CHRNA10CHRNA9HDAC1HDAC4
SCHEMBL13334112 0.85 HDAC1 (0.50) CHRNA7CHRNA10CHRNA9HDAC1HDAC4
SCHEMBL29724061 0.85 HDAC1 (0.59) CHRNA7CHRNA10CHRNA9HDAC1HDAC4
SCHEMBL21629876 0.85 HDAC1 (0.59) CHRNA7CHRNA10CHRNA9HDAC1HDAC4
Bromide SCHEMBL3310352 0.84 HDAC1 (0.49) CHRNA7CHRNA10CHRNA9HDAC1HDAC4
SCHEMBL21490440 0.83 HDAC1 (0.61) CHRNA7CHRNA10CHRNA9HDAC1HDAC4
SCHEMBL21490430 0.83 HDAC1 (0.61) CHRNA7CHRNA10CHRNA9HDAC1HDAC4
SCHEMBL13361702 0.83 GGPS1 (0.46) CHRNA7CHRNA10CHRNA9HDAC1HDAC4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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-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 (3 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-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

“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.