SCHEMBL12414501

SCHEMBL12414501

CC(C)C(=O)N1C[C@@H]2C[C@H]1CN2

nearest known ligand 0.57

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CHRNB2 P17787 6/20 0.57
CHRNA4 P43681 6/20 0.57
CHRNA3 P32297 5/20 0.57
CHRNB3 Q05901 2/20 0.57
CHRNA6 Q15825 2/20 0.57
PIK3CD O00329 1/20 0.42
KDM1A O60341 2/20 0.36
TLR9 Q9NR96 2/20 0.36
TLR8 Q9NR97 2/20 0.36
TLR7 Q9NYK1 2/20 0.36
CHRNB4 P30926 3/20 0.33
CHRNA7 P36544 3/20 0.33
HSD11B1 P28845 1/20 0.33

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
SCHEMBL19869622 1.00 CHRNB2 (0.57) CHRNB2CHRNA4CHRNA3CHRNB3CHRNA6
SCHEMBL12449187 1.00 CHRNB2 (0.57) CHRNB2CHRNA4CHRNA3CHRNB3CHRNA6
SCHEMBL27209163 0.84 CHRNB2 (0.44) CHRNB2CHRNA4CHRNA3CHRNB3CHRNA6
SCHEMBL13050999 0.79 CHRNB2 (0.62) CHRNB2CHRNA4CHRNA3CHRNB3CHRNA6
SCHEMBL1008896 0.79 CHRNB2 (0.62) CHRNB2CHRNA4CHRNA3CHRNB3CHRNA6
SCHEMBL4408215 0.79 CHRNB2 (0.62) CHRNB2CHRNA4CHRNA3CHRNB3CHRNA6
SCHEMBL4697419 0.79 CHRNB2 (0.54) CHRNB2CHRNA4CHRNA3CHRNB3CHRNA6
SCHEMBL29160811 0.79 CHRNB2 (0.57) CHRNB2CHRNA4CHRNA3CHRNB3CHRNA6
SCHEMBL20120011 0.78 CHRNB2 (0.53) CHRNB2CHRNA4CHRNA3CHRNB3CHRNA6
SCHEMBL15258056 0.78 CHRNB2 (0.53) CHRNB2CHRNA4CHRNA3CHRNB3CHRNA6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8293729-B2 Compounds, pharmaceutical composition and methods relating thereto BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-10-23 US disclosed
US-20110166116-A1 NEW COMPOUNDS, PHARMACEUTICAL COMPOSITION AND METHODS RELATING THERETO BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-07-07 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-20110166116-A1 NEW COMPOUNDS, PHARMACEUTICAL COMPOSITION AND METHODS RELATING THERETO MC2R, REN, CYP11B2 CHRNB2 3419/4885CHRNA4 2617/4885CHRNA3 2426/4885

“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.