SCHEMBL828258

SCHEMBL828258

COC(=O)c1cc(Cl)c(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccsc3)CC2)cc1OC

nearest known ligand 0.51

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
CHRM3 P20309 18/20 0.51
ADRB2 P07550 5/20 0.51
CHRM2 P08172 1/20 0.51
POLB P06746 1/20 0.44
L3MBTL1 Q9Y468 1/20 0.44

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
SCHEMBL385069 0.91 CHRM3 (0.59) CHRM3ADRB2CHRM2
SCHEMBL829139 0.90 CHRM3 (0.57) CHRM3ADRB2CHRM2
SCHEMBL829363 0.89 CHRM3 (0.52) CHRM3ADRB2CHRM2
SCHEMBL15960457 0.86 CHRM3 (0.60) CHRM3ADRB2CHRM2
SCHEMBL383382 0.81 CHRM3 (0.65) CHRM3ADRB2CHRM2
SCHEMBL15960456 0.81 CHRM3 (0.65) CHRM3ADRB2CHRM2
SCHEMBL829367 0.81 CHRM3 (0.51) CHRM3ADRB2
SCHEMBL385460 0.80 CHRM3 (0.60) CHRM3ADRB2CHRM2
SCHEMBL828013 0.79 CHRM3 (0.49) CHRM3ADRB2
SCHEMBL6017509 0.78 CHRM3 (0.55) CHRM3ADRB2

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 4/4885CHRM2 8/4885
US-20090239904-A1 COMPOUNDS HAVING BETA2 ADRENERGIC RECEPTOR AGONIST AND MUSCARINIC RECEPTOR ANTAGONIST ACTIVITY ADRA2B, ADRB2, ADRB1 CHRM3 12/4885ADRB2 2/4885CHRM2 7/4885

“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.