SCHEMBL2811531

SCHEMBL2811531

Cc1ncc(C(=O)N[C@@]2(C(=O)NCc3ccc(Nc4c(F)cccc4C(F)(F)F)cc3F)CCOC2)cn1

nearest known ligand 0.37

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 8/20 0.37
CNR1 P21554 1/20 0.36
RAF1 P04049 4/20 0.34
NTRK1 P04629 1/20 0.34
PTGS2 P35354 1/20 0.34
CNR2 P34972 2/20 0.33
PTK2 Q05397 1/20 0.33
OPRL1 P41146 1/20 0.32
P2RX7 Q99572 2/20 0.32

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
SCHEMBL2811762 0.91 BDKRB1 (0.35) BDKRB1CNR1RAF1NTRK1CNR2
SCHEMBL187047 0.89 BDKRB1 (0.37) BDKRB1CNR1RAF1NTRK1PTGS2
SCHEMBL14865400 0.88 BDKRB1 (0.34) BDKRB1CNR1RAF1NTRK1P2RX7
SCHEMBL2806388 0.88 HDAC3 (0.38) BDKRB1RAF1NTRK1CNR2OPRL1
SCHEMBL197511 0.87 BDKRB1 (0.35) BDKRB1CNR1PTGS2CNR2OPRL1
SCHEMBL10070758 0.85 EPHX2 (0.40) BDKRB1P2RX7
SCHEMBL2805174 0.83 BDKRB1 (0.41) BDKRB1CNR1NTRK1PTK2P2RX7
SCHEMBL13128520 0.82 BDKRB1 (0.43) BDKRB1CNR1PTGS2
SCHEMBL13128563 0.82 BDKRB1 (0.35) BDKRB1RAF1PTGS2CNR2OPRL1
Hydrochloric Acid SCHEMBL2806189 0.81 BDKRB1 (0.34) BDKRB1RAF1PTGS2CNR2OPRL1

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 6 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
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 (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 289/4885CNR1 211/4885RAF1 2043/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 BDKRB1 289/4885CNR1 211/4885RAF1 2043/4885

“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.