SCHEMBL185684

SCHEMBL185684

CNc1cncc(C(=O)N[C@@]2(C(=O)NCc3ncc(Nc4c(F)cccc4C(F)(F)F)cc3Cl)CCOC2)c1

nearest known ligand 0.35

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 2/20 0.35
P2RX7 Q99572 2/20 0.33
RORC P51449 1/20 0.33
PTGES O14684 1/20 0.32
NTRK1 P04629 2/20 0.32
BRAF P15056 2/20 0.31
OPRL1 P41146 4/20 0.31
RAF1 P04049 2/20 0.31
CNR2 P34972 2/20 0.31
CYP2C9 P11712 1/20 0.30
MAPK8 P45983 1/20 0.30
MAPK9 P45984 1/20 0.30
MAPK10 P53779 1/20 0.30
KCNH2 Q12809 1/20 0.30
MAPK14 Q16539 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
SCHEMBL2807071 1.00 BDKRB1 (0.35) BDKRB1P2RX7RORCPTGESNTRK1
SCHEMBL13166588 0.93 BDKRB1 (0.35) BDKRB1NTRK1OPRL1RAF1CNR2
SCHEMBL185531 0.91 BDKRB1 (0.35) BDKRB1P2RX7PTGESOPRL1RAF1
SCHEMBL2811807 0.91 BDKRB1 (0.35) BDKRB1P2RX7PTGESOPRL1RAF1
SCHEMBL2806537 0.91 P2RX7 (0.34) P2RX7PTGESBRAFOPRL1RAF1
SCHEMBL2808195 0.89 OPRL1 (0.35) BDKRB1NTRK1OPRL1CNR2MAPK14
SCHEMBL185775 0.89 OPRL1 (0.35) BDKRB1NTRK1OPRL1CNR2MAPK14
SCHEMBL2809935 0.87 BDKRB1 (0.38) BDKRB1P2RX7PTGESRAF1CNR2
SCHEMBL186700 0.86 BDKRB1 (0.42) BDKRB1RORCNTRK1CNR2
SCHEMBL13128562 0.85 BDKRB1 (0.35) BDKRB1P2RX7OPRL1CNR2

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
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
EP-2401256-B1 Compounds as bradykinin B1 antagonists BOEHRINGER INGELHEIM INT (DE) 2013-04-17 EP disclosed
EP-2401256-A1 COMPOUNDS AS BRADYKININ B1 ANTAGONISTS Boehringer Ingelheim International GmbH (DE) 2012-01-04 EP 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
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 (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-20130131075-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 BDKRB1 289/4885P2RX7 30/4885RORC 861/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 BDKRB1 289/4885P2RX7 30/4885RORC 861/4885

“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.