SCHEMBL9892777

SCHEMBL9892777

O=C(N[C@@]1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2F)CCOC1)c1cn[nH]c(=O)c1

nearest known ligand 0.34

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
PTGES O14684 1/20 0.34
ALDH1A1 P00352 1/20 0.33
BDKRB1 P46663 4/20 0.33
EPHX2 P34913 1/20 0.32
TRPV1 Q8NER1 3/20 0.32
ROCK2 O75116 1/20 0.32
MAPK9 P45984 2/20 0.32
MAPK10 P53779 2/20 0.32
CNR1 P21554 1/20 0.32
CTDSP1 Q9GZU7 1/20 0.32
MYC P01106 1/20 0.31
MAX P61244 1/20 0.31
AURKA O14965 1/20 0.31
ROCK1 Q13464 1/20 0.31
KDM4E B2RXH2 1/20 0.31

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
SCHEMBL2805106 0.92 AURKA (0.35) EPHX2CNR1AURKA
SCHEMBL2806442 0.91 P2RX7 (0.33) ROCK2CNR1ROCK1
SCHEMBL2807318 0.90 BDKRB1 (0.39) PTGESBDKRB1TRPV1MAPK9MAPK10
SCHEMBL10070731 0.89 EPHX2 (0.38) EPHX2
SCHEMBL14856801 0.88 TRPV1 (0.34) PTGESBDKRB1TRPV1CNR1CTDSP1
SCHEMBL185861 0.86 BDKRB1 (0.37) ALDH1A1BDKRB1EPHX2TRPV1ROCK2
SCHEMBL2811762 0.86 BDKRB1 (0.35) PTGESBDKRB1EPHX2ROCK2MAPK9
SCHEMBL14865417 0.85 HDAC6 (0.34) BDKRB1TRPV1CNR1
SCHEMBL2808594 0.83 OPRL1 (0.36) ALDH1A1BDKRB1AURKA
SCHEMBL15460053 0.82 OPRL1 (0.34) AURKA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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
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-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
WO-2010097372-A1 COMPOUNDS AS BRADYKININ B1 ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-02 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 (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 PTGES 763/4885ALDH1A1 3359/4885BDKRB1 1/4885
US-20130131075-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 PTGES 2696/4885ALDH1A1 1000/4885BDKRB1 289/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 PTGES 2696/4885ALDH1A1 1000/4885BDKRB1 289/4885

“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.