SCHEMBL4055754

SCHEMBL4055754

CNC(C)CC#Cc1cccnc1

nearest known ligand 0.64

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CHRNB2 P17787 6/20 0.64
CHRNA4 P43681 6/20 0.64
CYP2A6 P11509 6/20 0.64
CYP2C9 P11712 3/20 0.64
CYP2B6 P20813 3/20 0.64
CYP2C19 P33261 3/20 0.64
CYP2D6 P10635 3/20 0.54
CYP2E1 P05181 2/20 0.54
CYP3A4 P08684 2/20 0.54
CYP1A2 P05177 2/20 0.53
CYP2C8 P10632 1/20 0.53
GRM5 P41594 3/20 0.42
HTR2A P28223 1/20 0.40

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
SCHEMBL12197999 0.83 CYP2A6 (0.62) CHRNB2CHRNA4CYP2A6CYP2C9CYP2B6
SCHEMBL4062187 0.82 CYP2A6 (0.60) CHRNB2CHRNA4CYP2A6CYP2C9CYP2B6
SCHEMBL10397676 0.81 CYP2A6 (0.58) CHRNB2CHRNA4CYP2A6CYP2C9CYP2B6
SCHEMBL4957613 0.81 HTR2A (0.64) CHRNB2CHRNA4CYP2A6CYP2C9CYP2B6
SCHEMBL10397678 0.81 CYP2A6 (0.58) CHRNB2CHRNA4CYP2A6CYP2C9CYP2B6
SCHEMBL10397677 0.81 CYP2A6 (0.58) CHRNB2CHRNA4CYP2A6CYP2C9CYP2B6
SCHEMBL4060420 0.80 CYP2A6 (0.57) CHRNB2CHRNA4CYP2A6CYP2C9CYP2B6
SCHEMBL3613286 0.78 CYP2A6 (1.00) CHRNB2CHRNA4CYP2A6CYP2C9CYP2B6
SCHEMBL4058947 0.77 CYP2A6 (0.55) CHRNB2CHRNA4CYP2A6CYP2C9CYP2B6
SCHEMBL5016744 0.77 CYP2A6 (0.61) CHRNB2CHRNA4CYP2A6CYP2C9CYP2B6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0900200-B9 PHARMACEUTICAL COMPOSITIONS FOR PREVENTION AND TREATMENT OF CENTRAL NERVOUS SYSTEM DISORDERS TARGACEPT INC (US) 2009-10-21 EP claimed
EP-0900200-B1 PHARMACEUTICAL COMPOSITIONS FOR PREVENTION AND TREATMENT OF CENTRAL NERVOUS SYSTEM DISORDERS TARGACEPT INC (US) 2008-12-03 EP claimed
US-20020032206-A1 Pharmaceutical compositions for prevention and treatment of central nervous system disorders CALDWELL WILLIAM SCOTT (US) 2002-03-14 US claimed
EP-0900200-A1 PHARMACEUTICAL COMPOSITIONS FOR PREVENTION AND TREATMENT OF CENTRAL NERVOUS SYSTEM DISORDERS R.J. REYNOLDS TOBACCO COMPANY (US) 1999-03-10 EP claimed
WO-1997040011-A1 PHARMACEUTICAL COMPOSITIONS FOR PREVENTION AND TREATMENT OF CENTRAL NERVOUS SYSTEM DISORDERS R. J. REYNOLDS TOBACCO COMPANY (US) 1997-10-30 WO claimed
EP-0900200-B9 PHARMACEUTICAL COMPOSITIONS FOR PREVENTION AND TREATMENT OF CENTRAL NERVOUS SYSTEM DISORDERS TARGACEPT INC (US) 2009-10-21 EP disclosed
EP-0900200-B1 PHARMACEUTICAL COMPOSITIONS FOR PREVENTION AND TREATMENT OF CENTRAL NERVOUS SYSTEM DISORDERS TARGACEPT INC (US) 2008-12-03 EP disclosed
EP-1997806-A1 Pahrmaceutical compositions for prevention and treatment of central nervous system disorders Targacept, Inc. (US) 2008-12-03 EP disclosed
US-6603011-B1 Representative compound is (E)-N-methyl-5-(3-pyridinyl)-4-penten-2-amine; the prevention and treatment of CNS disorders which have been attributed to neurotransmitter system dysfunction TARGACEPT, INC. 2003-08-05 US disclosed
US-6555684-B2 A pyridine or pyrimidine derivatives containing primary, secondary or tertiary amine group TARGACEPT, INC. 2003-04-29 US disclosed
US-20020032206-A1 Pharmaceutical compositions for prevention and treatment of central nervous system disorders CALDWELL WILLIAM SCOTT (US) 2002-03-14 US disclosed
EP-0900200-A1 PHARMACEUTICAL COMPOSITIONS FOR PREVENTION AND TREATMENT OF CENTRAL NERVOUS SYSTEM DISORDERS R.J. REYNOLDS TOBACCO COMPANY (US) 1999-03-10 EP disclosed
WO-1997040011-A1 PHARMACEUTICAL COMPOSITIONS FOR PREVENTION AND TREATMENT OF CENTRAL NERVOUS SYSTEM DISORDERS R. J. REYNOLDS TOBACCO COMPANY (US) 1997-10-30 WO disclosed
US-5616716-A (3-(5-ethoxypyridin)yl)-alkenyl 1 amine compounds TARGACEPT, INC. 1997-04-01 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 (1 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-20020032206-A1 Pharmaceutical compositions for prevention and treatment of central nervous system disorders PMP22, AANAT, CHAT CHRNB2 17/4885CHRNA4 8/4885CYP2A6 172/4885

“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.