SCHEMBL2080740

SCHEMBL2080740

C1=C(c2cccnc2)CC2CNC1C2

nearest known ligand 0.64

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
CHRNB2 P17787 14/20 0.64
CHRNA4 P43681 14/20 0.64
CHRNB4 P30926 11/20 0.64
CHRNA3 P32297 11/20 0.64
CHRNA7 P36544 10/20 0.64
CHRNB3 Q05901 4/20 0.64
CHRNA6 Q15825 4/20 0.64
ALDH1A1 P00352 1/20 0.40
CYP1A2 P05177 1/20 0.40
CYP3A4 P08684 1/20 0.40
CYP2A6 P11509 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
SCHEMBL2080743 1.00 CHRNB2 (0.64) CHRNB2CHRNA4CHRNB4CHRNA3CHRNA7
Hydrochloric Acid SCHEMBL2081273 0.99 CHRNB2 (0.63) CHRNB2CHRNA4CHRNB4CHRNA3CHRNA7
Hydrochloric Acid SCHEMBL2081271 0.99 CHRNB2 (0.63) CHRNB2CHRNA4CHRNB4CHRNA3CHRNA7
SCHEMBL2081183 0.86 CHRNB2 (0.57) CHRNB2CHRNA4CHRNB4CHRNA3CHRNA7
SCHEMBL2081179 0.86 CHRNB2 (0.57) CHRNB2CHRNA4CHRNB4CHRNA3CHRNA7
SCHEMBL2082495 0.82 CHRNB4 (0.67) CHRNB2CHRNA4CHRNB4CHRNA3CHRNA7
SCHEMBL2082497 0.82 CHRNB4 (0.67) CHRNB2CHRNA4CHRNB4CHRNA3CHRNA7
SCHEMBL2081473 0.81 CHRNB2 (0.60) CHRNB2CHRNA4CHRNB4CHRNA3CHRNA7
Hydrochloric Acid SCHEMBL2080040 0.81 CHRNB4 (0.65) CHRNB2CHRNA4CHRNB4CHRNA3CHRNA7
Hydrochloric Acid SCHEMBL2080043 0.81 CHRNB4 (0.65) CHRNB2CHRNA4CHRNB4CHRNA3CHRNA7

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-7897611-B2 Pharmaceutical compositions and methods for relieving pain and treating central nervous system disorders TARGACEPT, INC. (US) 2011-03-01 US disclosed
US-20100179183-A1 PHARMACEUTICAL COMPOSITIONS AND METHODS FOR RELIEVING PAIN AND TREATING CENTRAL NERVOUS SYSTEM DISORDERS TARGACEPT, INC. (US) 2010-07-15 US disclosed
US-20100152228-A1 PHARMACEUTICAL COMPOSITIONS AND METHODS FOR RELIEVING PAIN AND TREATING CENTRAL NERVOUS SYSTEM DISORDERS TARGACEPT, INC. (US) 2010-06-17 US disclosed
EP-1678172-B1 AZABICYCLIC COMPOUNDS FOR RELIEVING PAIN AND TREATING CENTRAL NERVOUS SYSTEM DISORDERS TARGACEPT INC (US) 2009-12-09 EP disclosed
US-20080242693-A1 Pharmaceutical Compositions and Methods for Relieving Pain and Treating Central Nervous System Disorders TARGACEPT, INC. (US) 2008-10-02 US disclosed
US-7402592-B2 Pharmaceutical compositions and methods for relieving pain and treating central nervous system disorders TARGACEPT, INC. (US) 2008-07-22 US disclosed
EP-1678172-A2 AZABICYCLIC COMPOUNDS FOR RELIEVING PAIN AND TREATING CENTRAL NERVOUS SYSTEM DISORDERS Targacept, Inc. (US) 2006-07-12 EP disclosed
WO-2005037832-A9 AZABICYCYCLIC COMPOUNDS FOR RELIEVING PAIN AND TREATING CENTRAL NERVOUS SYSTEM DISORDERS 2006-01-26 WO disclosed
US-20050282823-A1 PHARMACEUTICAL COMPOSITIONS AND METHODS FOR RELIEVING PAIN AND TREATING CENTRAL NERVOUS SYSTEM DISORDERS TARGACEPT, INC. (US) 2005-12-22 US disclosed
WO-2005037832-A2 AZABICYCYCLIC COMPOUNDS FOR RELIEVING PAIN AND TREATING CENTRAL NERVOUS SYSTEM DISORDERS TARGACEPT, INC. (US) 2005-04-28 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 (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-20080242693-A1 Pharmaceutical Compositions and Methods for Relieving Pain and Treating Central Nervous System Disorders OPRL1, OPRK1, COMT CHRNB2 25/4885CHRNA4 68/4885CHRNB4 51/4885
US-20050282823-A1 PHARMACEUTICAL COMPOSITIONS AND METHODS FOR RELIEVING PAIN AND TREATING CENTRAL NERVOUS SYSTEM DISORDERS OPRL1, OPRK1, COMT CHRNB2 25/4885CHRNA4 68/4885CHRNB4 51/4885
US-20100179183-A1 PHARMACEUTICAL COMPOSITIONS AND METHODS FOR RELIEVING PAIN AND TREATING CENTRAL NERVOUS SYSTEM DISORDERS OPRL1, OPRK1, COMT CHRNB2 25/4885CHRNA4 68/4885CHRNB4 51/4885
US-20100152228-A1 PHARMACEUTICAL COMPOSITIONS AND METHODS FOR RELIEVING PAIN AND TREATING CENTRAL NERVOUS SYSTEM DISORDERS OPRL1, OPRK1, COMT CHRNB2 25/4885CHRNA4 68/4885CHRNB4 51/4885

“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.