SCHEMBL2081372

SCHEMBL2081372

C1=C(c2cn[nH]c2)C2CCNCCC1C2

nearest known ligand 0.35

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
AKT2 P31751 3/20 0.35
AKT1 P31749 3/20 0.34
AKT3 Q9Y243 1/20 0.34
HRH3 Q9Y5N1 1/20 0.33
BRD4 O60885 1/20 0.32
ATAD2 Q6PL18 1/20 0.32
ROCK2 O75116 1/20 0.31
USP7 Q93009 1/20 0.30
SLC18A3 Q16572 1/20 0.30
SIGMAR1 Q99720 1/20 0.30

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
SCHEMBL2082324 0.79 CHRNB2 (0.38) HRH3ROCK2USP7SLC18A3SIGMAR1
SCHEMBL2080578 0.79 CHRNB2 (0.35) AKT2AKT1ROCK2
SCHEMBL2081817 0.78 AKT1 (0.33) AKT2AKT1
SCHEMBL2081812 0.76 AKT1 (0.34) AKT2AKT1ROCK2
SCHEMBL2081432 0.76 GABRA1 (0.48)
SCHEMBL2081394 0.76 CHRNB2 (0.44) USP7
SCHEMBL2079403 0.76 HRH3 (0.32) HRH3USP7
SCHEMBL2079910 0.75 CHRNB2 (0.40)
SCHEMBL2080937 0.75 CHRNB2 (0.48) BRD4ATAD2
SCHEMBL2081912 0.74 CHRNB2 (0.47) BRD4ATAD2

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 8 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
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

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 AKT2 1860/4885AKT1 1780/4885AKT3 1591/4885
US-20050282823-A1 PHARMACEUTICAL COMPOSITIONS AND METHODS FOR RELIEVING PAIN AND TREATING CENTRAL NERVOUS SYSTEM DISORDERS OPRL1, OPRK1, COMT AKT2 1860/4885AKT1 1780/4885AKT3 1591/4885
US-20100179183-A1 PHARMACEUTICAL COMPOSITIONS AND METHODS FOR RELIEVING PAIN AND TREATING CENTRAL NERVOUS SYSTEM DISORDERS OPRL1, OPRK1, COMT AKT2 1860/4885AKT1 1780/4885AKT3 1591/4885
US-20100152228-A1 PHARMACEUTICAL COMPOSITIONS AND METHODS FOR RELIEVING PAIN AND TREATING CENTRAL NERVOUS SYSTEM DISORDERS OPRL1, OPRK1, COMT AKT2 1860/4885AKT1 1780/4885AKT3 1591/4885

“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.