SCHEMBL828013

SCHEMBL828013

COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccsc3)CC2)ccc1C1OCCO1

nearest known ligand 0.49

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
CHRM3 P20309 18/20 0.49
ADRB2 P07550 3/20 0.49
SLC2A1 P11166 2/20 0.45

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
SCHEMBL829367 0.87 CHRM3 (0.51) CHRM3ADRB2
SCHEMBL829139 0.79 CHRM3 (0.57) CHRM3ADRB2
SCHEMBL828258 0.79 CHRM3 (0.51) CHRM3ADRB2
SCHEMBL829363 0.79 CHRM3 (0.52) CHRM3ADRB2
SCHEMBL830277 0.76 CHRM3 (0.61) CHRM3
SCHEMBL272784 0.76 CHRM3 (0.60) CHRM3
SCHEMBL828880 0.75 ADRB2 (0.88) CHRM3ADRB2
SCHEMBL828882 0.75 ADRB2 (0.88) CHRM3ADRB2
SCHEMBL828881 0.75 ADRB2 (0.88) CHRM3ADRB2
SCHEMBL3445264 0.74 CHRM3 (0.60) CHRM3ADRB2SLC2A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8143277-B2 Method of using compounds having β2 adrenergic receptor agonist and muscarinic receptor antagonist activity THERAVANCE, INC. (US) 2012-03-27 US disclosed
US-20090239904-A1 COMPOUNDS HAVING BETA2 ADRENERGIC RECEPTOR AGONIST AND MUSCARINIC RECEPTOR ANTAGONIST ACTIVITY THERAVANCE, INC. (US) 2009-09-24 US disclosed
US-7569586-B2 Compounds having β2 adrenergic receptor agonist and muscarinic receptor antagonist activity THERAVANCE, INC. (US) 2009-08-04 US disclosed
EP-1833822-A2 COMPOUNDS HAVING BETA2 ADRENERGIC RECEPTOR AGONIST AND MUSCARINIC RECEPTOR ANTAGONIST ACTIVITY Theravance, Inc. (US) 2007-09-19 EP disclosed
WO-2006023460-A2 COMPOUNDS HAVING β2 ADRENERGIC RECEPTOR AGONIST AND MUSCARINIC RECEPTOR ANTAGONIST ACTIVITY THERAVANCE, INC. (US) 2006-03-02 WO disclosed
US-20060035933-A1 Compounds having beta adrenergic receptor agonist and muscarinic receptor antagonist activity THERAVANCE BIOPHARMA R&D IP, LLC 2006-02-16 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 (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-20060035933-A1 Compounds having beta adrenergic receptor agonist and muscarinic receptor antagonist activity ADRA2B, ADRB1, ADRA1B CHRM3 12/4885ADRB2 4/4885SLC2A1 4457/4885
US-20090239904-A1 COMPOUNDS HAVING BETA2 ADRENERGIC RECEPTOR AGONIST AND MUSCARINIC RECEPTOR ANTAGONIST ACTIVITY ADRA2B, ADRB2, ADRB1 CHRM3 12/4885ADRB2 2/4885SLC2A1 4205/4885

“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.