SCHEMBL186139

SCHEMBL186139

CNc1cncc(C(=O)N[C@@]2(C(=O)NCc3ncc(Nc4ccc(F)cc4C(F)(F)F)cc3F)CCOC2)c1

nearest known ligand 0.36

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
OPRL1 P41146 3/20 0.36
BDKRB1 P46663 1/20 0.35
NTRK1 P04629 3/20 0.33
CNR2 P34972 3/20 0.33
MAPK3 P27361 1/20 0.33
MAPK1 P28482 1/20 0.33
AURKA O14965 1/20 0.31
P2RX7 Q99572 2/20 0.30
HDAC3 O15379 2/20 0.30
HDAC1 Q13547 2/20 0.30
HDAC2 Q92769 2/20 0.30
HDAC6 Q9UBN7 2/20 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
SCHEMBL2812435 1.00 OPRL1 (0.36) OPRL1BDKRB1NTRK1CNR2MAPK3
SCHEMBL13166393 0.94 BDKRB1 (0.34) OPRL1BDKRB1NTRK1HDAC1
SCHEMBL186328 0.94 CNR2 (0.35) OPRL1BDKRB1NTRK1CNR2
SCHEMBL2805102 0.94 CNR2 (0.35) OPRL1BDKRB1NTRK1CNR2
SCHEMBL13166245 0.94 OPRL1 (0.35) OPRL1BDKRB1NTRK1CNR2MAPK3
SCHEMBL185775 0.93 OPRL1 (0.35) OPRL1BDKRB1NTRK1CNR2MAPK3
SCHEMBL2808195 0.93 OPRL1 (0.35) OPRL1BDKRB1NTRK1CNR2MAPK3
SCHEMBL2811472 0.91 BDKRB1 (0.35) OPRL1BDKRB1CNR2MAPK3MAPK1
SCHEMBL2811476 0.91 BDKRB1 (0.35) OPRL1BDKRB1CNR2MAPK3MAPK1
SCHEMBL13128561 0.91 OPRL1 (0.36) OPRL1BDKRB1CNR2MAPK3MAPK1

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 OPRL1 334/4885BDKRB1 289/4885NTRK1 4210/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 OPRL1 334/4885BDKRB1 289/4885NTRK1 4210/4885

“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.