SCHEMBL2236057

SCHEMBL2236057

COc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)N3CC4CNCC4C3)co2)C2CC2)c(C)c1

nearest known ligand 0.40

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
CHRNA4 P43681 12/20 0.40
CHRNB2 P17787 3/20 0.39
CHRNB4 P30926 3/20 0.39
CHRNA3 P32297 3/20 0.39
CHRNA7 P36544 3/20 0.39
TLR9 Q9NR96 2/20 0.37
TLR8 Q9NR97 2/20 0.37
TLR7 Q9NYK1 2/20 0.37
HCRTR1 O43613 1/20 0.37
HCRTR2 O43614 1/20 0.37
BDKRB1 P46663 5/20 0.36

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
SCHEMBL2236232 0.96 CHRNA4 (0.37) CHRNA4CHRNB2CHRNB4CHRNA3CHRNA7
SCHEMBL1936722 0.92 HCRTR1 (0.39) HCRTR1HCRTR2BDKRB1
SCHEMBL2237803 0.89 BDKRB1 (0.37) BDKRB1
SCHEMBL2240612 0.89 BDKRB1 (0.39) HCRTR1HCRTR2BDKRB1
SCHEMBL12347322 0.89 BDKRB1 (0.42) BDKRB1
SCHEMBL2236044 0.88 HCRTR1 (0.36) HCRTR1HCRTR2BDKRB1
SCHEMBL1936815 0.86 BDKRB1 (0.38) BDKRB1
SCHEMBL2236629 0.85 BDKRB1 (0.39) HCRTR1HCRTR2BDKRB1
SCHEMBL12347061 0.85 BDKRB1 (0.47) HCRTR1HCRTR2BDKRB1
SCHEMBL12347058 0.85 BDKRB1 (0.47) HCRTR1HCRTR2BDKRB1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140073627-A1 BRADYKININ B1 ANTAGONISTS EVOTEC AG (DE) 2014-03-13 US disclosed
US-20140073627-A1 BRADYKININ B1 ANTAGONISTS EVOTEC AG (DE) 2014-03-13 US disclosed
US-20140073627-A1 BRADYKININ B1 ANTAGONISTS EVOTEC AG (DE) 2014-03-13 US disclosed
US-8623859-B2 Bradykinin B1 antagonists EVOTEC AG (DE) 2014-01-07 US disclosed
US-8623859-B2 Bradykinin B1 antagonists EVOTEC AG (DE) 2014-01-07 US disclosed
US-8623859-B2 Bradykinin B1 antagonists EVOTEC AG (DE) 2014-01-07 US disclosed
US-20110201589-A1 NEW BRADYKININ B1 ANTAGONISTS EVOTEC AG (DE) 2011-08-18 US disclosed
US-20110201589-A1 NEW BRADYKININ B1 ANTAGONISTS EVOTEC AG (DE) 2011-08-18 US disclosed
US-20110201589-A1 NEW BRADYKININ B1 ANTAGONISTS EVOTEC AG (DE) 2011-08-18 US disclosed
WO-2010020556-A1 NEW BRADYKININ B1 ANTAGONISTS EVOTEC NEUROSCIENCES GMBH (DE) 2010-02-25 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-20140073627-A1 BRADYKININ B1 ANTAGONISTS BDKRB1, BDKRB2, BRS3 CHRNA4 434/4885CHRNB2 294/4885CHRNB4 263/4885
US-20110201589-A1 NEW BRADYKININ B1 ANTAGONISTS BDKRB1, BDKRB2, BRS3 CHRNA4 295/4885CHRNB2 228/4885CHRNB4 177/4885

“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.