SCHEMBL3453576

SCHEMBL3453576

CCOC(=O)N1C2CCC1CC(N1CCN(c3cc(C#N)ccn3)CC1)C2

nearest known ligand 0.51

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 2/20 0.51
DPP4 P27487 1/20 0.49
PANK3 Q9H999 1/20 0.46
HCRTR1 O43613 6/20 0.43
HCRTR2 O43614 6/20 0.43
CHRM1 P11229 5/20 0.42
MALT1 Q9UDY8 1/20 0.41
PIK3CA P42336 1/20 0.41
GRM5 P41594 1/20 0.41
MGLL Q99685 1/20 0.40
CHRM4 P08173 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
SCHEMBL3453143 0.86 DPP4 (0.53) HRH3DPP4PANK3HCRTR1HCRTR2
SCHEMBL3454291 0.85 PANK3 (0.49) HRH3DPP4PANK3CHRM1
SCHEMBL13698554 0.80 SLC6A9 (0.47) CHRM1
SCHEMBL5197445 0.79 MAPT (0.42) CHRM1CHRM4
SCHEMBL3453802 0.78 KDM4E (0.51) DPP4PANK3CHRM1
SCHEMBL13698551 0.76 CHRM1 (0.50) CHRM1GRM5CHRM4
SCHEMBL3452878 0.76 CHRM1 (0.48) HRH3CHRM1CHRM4
SCHEMBL3453688 0.75 ALDH1A1 (0.65)
SCHEMBL3453316 0.75 HRH3 (0.55) HRH3CHRM1
SCHEMBL4183541 0.75 HRH3 (0.54) HRH3DPP4PANK3HCRTR1HCRTR2

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-7820817-B2 Modulators of muscarinic receptors VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-10-26 US claimed
US-20100105693-A1 Modulators of Muscarinic Receptors VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-04-29 US claimed
EP-1753429-A1 MODULATORS OF MUSCARINIC RECEPTORS Vertex Pharmaceuticals Incorporated (US) 2007-02-21 EP claimed
US-20060019962-A1 substituted piperazine compounds that are useful modulators of muscarinic receptors; 1-(5-bicyclo[2.2.1]hept-2-enylmethyl)-4-(3-nitro-2-pyridyl)-piperazine; treatment of COPD, asthma, urinary incontinence, glaucoma, Alzheimer's (AchE inhibitors), and pain VERTEX PHARMACEUTICALS INCORPORATED 2006-01-26 US claimed
WO-2005117883-A1 MODULATORS OF MUSCARINIC RECEPTORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2005-12-15 WO claimed
EP-1753429-A1 MODULATORS OF MUSCARINIC RECEPTORS Vertex Pharmaceuticals Incorporated (US) 2007-02-21 EP disclosed
WO-2005117883-A1 MODULATORS OF MUSCARINIC RECEPTORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2005-12-15 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 (2 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-20100105693-A1 Modulators of Muscarinic Receptors CHRM3, CHRM5, CHRM2 HRH3 138/4885DPP4 1539/4885PANK3 2619/4885
US-20060019962-A1 substituted piperazine compounds that are useful modulators of muscarinic receptors; 1-(5-bicyclo[2.2.1]hept-2-enylmethyl)-4-(3-nitro-2-pyridyl)-piperazine; treatment of COPD, asthma, urinary incontinence, glaucoma, Alzheimer's (AchE inhibitors), and pain ACHE, CHRM5, CHRM3 HRH3 240/4885DPP4 877/4885PANK3 4060/4885

“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.