SCHEMBL829409

SCHEMBL829409

CC(C)(C)OC(=O)NCCN1CCC(OC(=O)Nc2ccccc2Br)CC1

nearest known ligand 0.53

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
DRD2 P14416 1/20 0.53
CHRM3 P20309 18/20 0.52
KMT2A Q03164 1/20 0.47
SMN1; SMN2 Q16637 1/20 0.47

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
SCHEMBL1191267 0.86 CHRM3 (0.71) CHRM3
SCHEMBL14199522 0.81 CHRM3 (0.53) CHRM3
SCHEMBL828713 0.81 CHRM3 (0.51) CHRM3KMT2A
SCHEMBL829271 0.81 CHRM3 (0.72) CHRM3
SCHEMBL28320092 0.81 DRD2 (0.55) DRD2CHRM3SMN1; SMN2
SCHEMBL828646 0.79 CHRM3 (0.51) CHRM3
SCHEMBL5722165 0.79 CHRM3 (0.73) CHRM3
SCHEMBL14199521 0.77 CHRM3 (0.74) CHRM3
SCHEMBL13866346 0.77 DRD2 (0.51) DRD2
SCHEMBL7000832 0.77 CHRM3 (0.60) CHRM3

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 4 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
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 DRD2 153/4885CHRM3 12/4885KMT2A 811/4885
US-20090239904-A1 COMPOUNDS HAVING BETA2 ADRENERGIC RECEPTOR AGONIST AND MUSCARINIC RECEPTOR ANTAGONIST ACTIVITY ADRA2B, ADRB2, ADRB1 DRD2 129/4885CHRM3 12/4885KMT2A 668/4885

“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.