SCHEMBL2494032

SCHEMBL2494032

CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc(C#CCCCCO)c1

nearest known ligand 0.64

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
CHRNA3 P32297 12/20 0.64
CHRNB2 P17787 12/20 0.64
CHRNB4 P30926 6/20 0.56
CHRNA4 P43681 3/20 0.56
CHRNA2 Q15822 3/20 0.56
CHRNB1 P11230 2/20 0.41
CHRNB3 Q05901 2/20 0.41

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
SCHEMBL12807443 0.97 CHRNA3 (0.60) CHRNA3CHRNB2CHRNB4CHRNA4CHRNA2
SCHEMBL2496710 0.95 CHRNA3 (0.70) CHRNA3CHRNB2CHRNB4CHRNA4CHRNA2
SCHEMBL2497766 0.92 CHRNB2 (0.63) CHRNA3CHRNB2CHRNB4CHRNA4CHRNA2
SCHEMBL6584907 0.92 CHRNA3 (0.58) CHRNA3CHRNB2CHRNB4CHRNA4CHRNA2
SCHEMBL6584809 0.92 CHRNB2 (0.62) CHRNA3CHRNB2CHRNB4CHRNA4CHRNA2
SCHEMBL14941778 0.92 CHRNB2 (0.62) CHRNA3CHRNB2CHRNB4CHRNA4CHRNA2
SCHEMBL13307961 0.90 CHRNB2 (0.61) CHRNA3CHRNB2CHRNB4CHRNA4CHRNA2
SCHEMBL12807581 0.89 CHRNB2 (0.49) CHRNA3CHRNB2CHRNB4CHRNA4CHRNA2
SCHEMBL2494863 0.87 CHRNA3 (0.69) CHRNA3CHRNB2CHRNB4CHRNA4CHRNA2
SCHEMBL6586979 0.87 CHRNA3 (0.63) CHRNA3CHRNB2CHRNB4CHRNA4CHRNA2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8729103-B2 Silent desensitizers of neuronal nAChR and methods of use thereof GEORGETOWN UNIVERSITY (US) 2014-05-20 US disclosed
US-8642612-B2 Nicotinic desensitizers and methods of selecting, testing, and using them POTOMAC PHARMACEUTICALS, INC. (US) 2014-02-04 US disclosed
US-8642612-B2 Nicotinic desensitizers and methods of selecting, testing, and using them POTOMAC PHARMACEUTICALS, INC. (US) 2014-02-04 US disclosed
US-8030300-B2 2-pyrrolidinyloxy-substituted pyridine; Alzheimer's disease, Parkinson's disease, dyskinesias, Tourette's syndrome, schizophrenia, attention deficit disorder, anxiety, pain, depression, obsessive compulsive disorder GEORGETOWN UNIVERSITY (US) 2011-10-04 US disclosed
US-8030300-B2 2-pyrrolidinyloxy-substituted pyridine; Alzheimer's disease, Parkinson's disease, dyskinesias, Tourette's syndrome, schizophrenia, attention deficit disorder, anxiety, pain, depression, obsessive compulsive disorder GEORGETOWN UNIVERSITY (US) 2011-10-04 US disclosed
US-20100129291-A1 NICOTINIC DESENSITIZERS AND METHODS OF SELECTING, TESTING, AND USING THEM BETHESDA PHARMACOLOGY ASSOCIATES (US) 2010-05-27 US disclosed
US-20080132486-A1 Ligands for Nicotinic Acetylcholine Receptors, and Methods of Making and Using Them GEORGETOWN UNIVERSITY (US) 2008-06-05 US disclosed
US-20080132486-A1 Ligands for Nicotinic Acetylcholine Receptors, and Methods of Making and Using Them GEORGETOWN UNIVERSITY (US) 2008-06-05 US disclosed
WO-2008011484-A2 NICOTINIC DESENSITIZERS AND METHODS OF SELECTING, TESTING, AND USING THEM BETHESDA PHARMACOLOGY ASSOCIATES, LLC (US) 2008-01-24 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 (2 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-20080132486-A1 Ligands for Nicotinic Acetylcholine Receptors, and Methods of Making and Using Them CHRNA5, OPRL1, TAAR5 CHRNA3 20/4885CHRNB2 36/4885CHRNB4 26/4885
US-20100129291-A1 NICOTINIC DESENSITIZERS AND METHODS OF SELECTING, TESTING, AND USING THEM CHRNA5, CHRNA2, CHRNA10 CHRNA3 10/4885CHRNB2 7/4885CHRNB4 11/4885

“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.