SCHEMBL2078445

SCHEMBL2078445

COc1cncc(C2CC3CCNCCC(C3)C2)c1

nearest known ligand 0.46

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
HTR2C P28335 2/20 0.46
CHRNB2 P17787 10/20 0.43
CHRNA4 P43681 10/20 0.43
CHRNA3 P32297 7/20 0.42
CHRNB4 P30926 6/20 0.42
CHRNA7 P36544 1/20 0.40
IDO1 P14902 1/20 0.38
TGFBR1 P36897 1/20 0.37
ACVR1 Q04771 1/20 0.37
CHRNB3 Q05901 1/20 0.37
CHRNA6 Q15825 1/20 0.37

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
SCHEMBL4881754 0.86 HTR2C (0.59) HTR2CCHRNB2CHRNA4CHRNA3CHRNB4
SCHEMBL2077858 0.85 CHRNB2 (0.50) CHRNB2CHRNA4CHRNA3CHRNB4CHRNA7
Hydrochloric Acid SCHEMBL21381781 0.85 HTR2C (0.60) HTR2CCHRNB2CHRNA4CHRNA3CHRNB4
SCHEMBL2080955 0.85 CHRNB2 (0.40) CHRNB2CHRNA4CHRNA3CHRNB4IDO1
SCHEMBL2082151 0.85 CHRNB2 (0.43) HTR2CCHRNB2CHRNA4CHRNA3CHRNB4
SCHEMBL2081433 0.82 CHRNB2 (0.45) HTR2CCHRNB2CHRNA4CHRNA3CHRNB4
SCHEMBL2080263 0.81 CHRNB2 (0.44) HTR2CCHRNB2CHRNA4CHRNA3CHRNB4
SCHEMBL2082518 0.81 CHRNB4 (0.46) CHRNB2CHRNA4CHRNA3CHRNB4CHRNA7
SCHEMBL2080928 0.76 HRH3 (0.39) CHRNB2CHRNA4CHRNA3CHRNB4CHRNA7
SCHEMBL2081182 0.75 CHRNB2 (0.46) CHRNB2CHRNA4CHRNA3CHRNB4CHRNB3

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 7 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
US-20050282823-A1 PHARMACEUTICAL COMPOSITIONS AND METHODS FOR RELIEVING PAIN AND TREATING CENTRAL NERVOUS SYSTEM DISORDERS TARGACEPT, INC. (US) 2005-12-22 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-20080242693-A1 Pharmaceutical Compositions and Methods for Relieving Pain and Treating Central Nervous System Disorders OPRL1, OPRK1, COMT HTR2C 22/4885CHRNB2 25/4885CHRNA4 68/4885
US-20050282823-A1 PHARMACEUTICAL COMPOSITIONS AND METHODS FOR RELIEVING PAIN AND TREATING CENTRAL NERVOUS SYSTEM DISORDERS OPRL1, OPRK1, COMT HTR2C 22/4885CHRNB2 25/4885CHRNA4 68/4885
US-20100179183-A1 PHARMACEUTICAL COMPOSITIONS AND METHODS FOR RELIEVING PAIN AND TREATING CENTRAL NERVOUS SYSTEM DISORDERS OPRL1, OPRK1, COMT HTR2C 22/4885CHRNB2 25/4885CHRNA4 68/4885
US-20100152228-A1 PHARMACEUTICAL COMPOSITIONS AND METHODS FOR RELIEVING PAIN AND TREATING CENTRAL NERVOUS SYSTEM DISORDERS OPRL1, OPRK1, COMT HTR2C 22/4885CHRNB2 25/4885CHRNA4 68/4885

“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.