SCHEMBL2808651

SCHEMBL2808651

O=C(N[C@@]1(C(=O)NCc2ccc(Nc3ccc(Br)cc3C(F)(F)F)cc2)CCOC1)c1cn[nH]c(=O)c1

nearest known ligand 0.36

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CNR2 P34972 2/20 0.36
BDKRB1 P46663 1/20 0.35
ROCK2 O75116 1/20 0.34
RPS6KA5 O75582 1/20 0.34
PRKACA P17612 1/20 0.34
RPS6KB1 P23443 1/20 0.34
PRKX P51817 1/20 0.34
PRKG2 Q13237 1/20 0.34
ROCK1 Q13464 1/20 0.34
CLK4 Q9HAZ1 1/20 0.34
SGK2 Q9HBY8 1/20 0.34
PTK2 Q05397 2/20 0.33
NAMPT P43490 5/20 0.33
CDK2 P24941 1/20 0.31
FLT3 P36888 1/20 0.31
CCNA1 P78396 1/20 0.31
MAPK9 P45984 1/20 0.30
MAPK10 P53779 1/20 0.30

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
SCHEMBL2808594 0.92 OPRL1 (0.36) CNR2BDKRB1PTK2NAMPT
SCHEMBL2809026 0.91 CNR2 (0.37) CNR2BDKRB1PTK2NAMPT
SCHEMBL2807318 0.90 BDKRB1 (0.39) BDKRB1PTK2NAMPTMAPK9MAPK10
SCHEMBL10070760 0.89 BDKRB1 (0.38) CNR2BDKRB1ROCK1PTK2CDK2
SCHEMBL19418549 0.88 CNR2 (0.38) CNR2ROCK2RPS6KA5PRKACARPS6KB1
SCHEMBL14856860 0.88 CNR2 (0.34) CNR2ROCK2RPS6KA5PRKACARPS6KB1
SCHEMBL19418555 0.85 CNR2 (0.34) CNR2ROCK2RPS6KA5PRKACARPS6KB1
SCHEMBL10065731 0.84 OPRL1 (0.35) CNR2NAMPT
SCHEMBL2805106 0.83 AURKA (0.35) CNR2
SCHEMBL10065730 0.83 CNR2 (0.35) CNR2NAMPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2539323-B3 Compounds as bradykinin B1 antagonists BOEHRINGER INGELHEIM INT (DE) 2017-10-04 EP disclosed
EP-2539323-B1 Compounds as bradykinin B1 antagonists BOEHRINGER INGELHEIM INT (DE) 2014-12-03 EP disclosed
US-20130131075-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-05-23 US disclosed
US-20130131075-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-05-23 US disclosed
EP-2401256-B1 Compounds as bradykinin B1 antagonists BOEHRINGER INGELHEIM INT (DE) 2013-04-17 EP disclosed
US-8372838-B2 Compounds as bradykinin B1 antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-02-12 US disclosed
US-8372838-B2 Compounds as bradykinin B1 antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-02-12 US disclosed
US-20120142695-A1 COMPOUNDS AS BRADYKININ B1 ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-07 US disclosed
US-20120142695-A1 COMPOUNDS AS BRADYKININ B1 ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-07 US disclosed
WO-2011104203-A1 COMPOUNDS AS BRADYKININ B1 ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-09-01 WO disclosed
US-20100240669-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-23 US disclosed
US-20100240669-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-23 US disclosed
US-20100240669-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-23 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 (3 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-20120142695-A1 COMPOUNDS AS BRADYKININ B1 ANTAGONISTS BDKRB1, BDKRB2, EDNRB CNR2 160/4885BDKRB1 1/4885ROCK2 2675/4885
US-20130131075-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 CNR2 882/4885BDKRB1 289/4885ROCK2 1902/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 CNR2 882/4885BDKRB1 289/4885ROCK2 1902/4885

“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.