SCHEMBL2501426

SCHEMBL2501426

CN1CCC[C@H]1COc1cncc(C#Cc2ccccc2)c1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
CHRNB2 P17787 15/20 1.00
CHRNA3 P32297 14/20 1.00
CHRNB4 P30926 7/20 1.00
CHRNB1 P11230 6/20 1.00
CHRNB3 Q05901 6/20 1.00
CHRNA4 P43681 3/20 0.87
CHRNA2 Q15822 1/20 0.70
JAK2 O60674 1/20 0.67

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
SCHEMBL4725367 1.00 CHRNB2 (1.00) CHRNB2CHRNA3CHRNB4CHRNB1CHRNB3
Hydrochloric Acid SCHEMBL6585118 0.99 CHRNB2 (0.98) CHRNB2CHRNA3CHRNB4CHRNB1CHRNB3
SCHEMBL14941055 0.93 CHRNB2 (1.00) CHRNB2CHRNA3CHRNB4CHRNB1CHRNB3
SCHEMBL14941054 0.93 CHRNB2 (1.00) CHRNB2CHRNA3CHRNB4CHRNB1CHRNB3
SCHEMBL6583548 0.90 CHRNB2 (1.00) CHRNB2CHRNA3CHRNB4CHRNB1CHRNB3
Hydrochloric Acid SCHEMBL6585308 0.89 CHRNB2 (0.98) CHRNB2CHRNA3CHRNB4CHRNB1CHRNB3
SCHEMBL8305152 0.87 CHRNB2 (0.77) CHRNB2CHRNA3CHRNB4CHRNB1CHRNB3
SCHEMBL12190816 0.87 CHRNB2 (0.77) CHRNB2CHRNA3CHRNB4CHRNB1CHRNB3
SCHEMBL12190815 0.85 CHRNB2 (0.81) CHRNB2CHRNA3CHRNB4CHRNB1CHRNB3
SCHEMBL13308403 0.85 CHRNB2 (0.74) CHRNB2CHRNA3CHRNB4CHRNB1CHRNB3

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 21 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0934308-B1 3-PYRIDYLOXYMETHYL HETEROCYCLIC ETHER COMPOUNDS USEFUL IN CONTROLLING CHEMICAL SYNAPTIC TRANSMISSION ABBOTT LAB (US) 2004-08-11 EP claimed
US-6127386-A STIMULANTS, NEUROTRANSMITTERS, CHOLINERGIC AGENTS ABBOTT LABORATORIES (US) 2000-10-03 US claimed
US-9994548-B2 Phenyl-substituted nicotinic ligands, and methods of use thereof GEORGETOWN UNIVERSITY (US) 2018-06-12 US disclosed
US-9994548-B2 Phenyl-substituted nicotinic ligands, and methods of use thereof GEORGETOWN UNIVERSITY (US) 2018-06-12 US disclosed
US-20170107197-A1 PHENYL-SUBSTITUTED NICOTINIC LIGANDS, AND METHODS OF USE THEREOF NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2017-04-20 US disclosed
US-20170107197-A1 PHENYL-SUBSTITUTED NICOTINIC LIGANDS, AND METHODS OF USE THEREOF NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2017-04-20 US disclosed
US-9346784-B2 Phenyl-substituted nicotinic ligands, and methods of use thereof GEORGETOWN UNIVERSITY (US) 2016-05-24 US disclosed
US-9346784-B2 Phenyl-substituted nicotinic ligands, and methods of use thereof GEORGETOWN UNIVERSITY (US) 2016-05-24 US disclosed
US-20140323461-A1 Phenyl-Substituted Nicotinic Ligands, and Methods of Use Thereof DUKE UNIVERSITY 2014-10-30 US disclosed
US-20140323461-A1 Phenyl-Substituted Nicotinic Ligands, and Methods of Use Thereof DUKE UNIVERSITY 2014-10-30 US disclosed
US-8642612-B2 Nicotinic desensitizers and methods of selecting, testing, and using them POTOMAC PHARMACEUTICALS, INC. (US) 2014-02-04 US disclosed
WO-2013071067-A1 PHENYL-SUBSTITUTED NICOTINIC LIGANDS, AND METHODS OF USE THEREOF GEORGETOWN UNIVERSITY (US) 2013-05-16 WO 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
WO-2008011484-A2 NICOTINIC DESENSITIZERS AND METHODS OF SELECTING, TESTING, AND USING THEM BETHESDA PHARMACOLOGY ASSOCIATES, LLC (US) 2008-01-24 WO disclosed
EP-0934308-B1 3-PYRIDYLOXYMETHYL HETEROCYCLIC ETHER COMPOUNDS USEFUL IN CONTROLLING CHEMICAL SYNAPTIC TRANSMISSION ABBOTT LAB (US) 2004-08-11 EP disclosed
US-6437138-B1 5-BROMO-6-CHLORO-3-(2-(S)-AZETIDINYL OR PYRROLIDINYL-METHOXY) PYRIDINE INTERMEDIATES FOR THE 5-SUBSTITUTED COMPOUNDS WHICH ARE POTENT LIGANDS AT NEURONAL NICOTINIC CHOLINERGIC CHANNEL RECEPTORS, NEUROTRANSMITTER CONTROLLING AGENTS ABBOTT LABORATORIES 2002-08-20 US disclosed
US-6127386-A STIMULANTS, NEUROTRANSMITTERS, CHOLINERGIC AGENTS ABBOTT LABORATORIES (US) 2000-10-03 US disclosed
US-5629325-A TREATMENT OF NERVOUS SYSTEM DISORDERS; NEURONAL NICOTINIC CHOLINERGIC COMPOUNDS ABBOTT LABORATORIES (US) 1997-05-13 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-20080132486-A1 Ligands for Nicotinic Acetylcholine Receptors, and Methods of Making and Using Them CHRNA5, OPRL1, TAAR5 CHRNB2 36/4885CHRNA3 20/4885CHRNB4 26/4885
US-20100129291-A1 NICOTINIC DESENSITIZERS AND METHODS OF SELECTING, TESTING, AND USING THEM CHRNA5, CHRNA2, CHRNA10 CHRNB2 7/4885CHRNA3 10/4885CHRNB4 11/4885
US-20170107197-A1 PHENYL-SUBSTITUTED NICOTINIC LIGANDS, AND METHODS OF USE THEREOF PSEN1, PNMT, OPRL1 CHRNB2 56/4885CHRNA3 62/4885CHRNB4 36/4885
US-20140323461-A1 Phenyl-Substituted Nicotinic Ligands, and Methods of Use Thereof PSEN1, PNMT, OPRL1 CHRNB2 56/4885CHRNA3 62/4885CHRNB4 36/4885

“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.