SCHEMBL2806932

SCHEMBL2806932

O=C(NC1(C(=O)NCc2ncc(Nc3c(F)cccc3C(F)(F)F)cc2F)CC1)c1ccno1

nearest known ligand 0.37

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 13/20 0.37
CNR2 P34972 1/20 0.35
CNR1 P21554 1/20 0.34
PTGS2 P35354 1/20 0.33
SLC40A1 Q9NP59 2/20 0.32
JAK2 O60674 1/20 0.32
JAK1 P23458 1/20 0.32
JAK3 P52333 1/20 0.32
AR P10275 1/20 0.32
RXFP2 Q8WXD0 1/20 0.32
RXFP1 Q9HBX9 1/20 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
SCHEMBL196899 0.87 BDKRB1 (0.33) BDKRB1CNR2CNR1PTGS2SLC40A1
SCHEMBL2807818 0.87 PTGS2 (0.39) BDKRB1CNR2CNR1PTGS2JAK2
SCHEMBL2807315 0.86 CNR1 (0.36) BDKRB1CNR2CNR1PTGS2SLC40A1
SCHEMBL2806879 0.85 BDKRB1 (0.41) BDKRB1CNR2CNR1PTGS2JAK1
SCHEMBL2805268 0.85 BDKRB1 (0.35) BDKRB1CNR2CNR1PTGS2SLC40A1
SCHEMBL14865339 0.85 CNR2 (0.36) BDKRB1CNR2CNR1PTGS2SLC40A1
SCHEMBL2810740 0.85 BDKRB1 (0.37) BDKRB1CNR2CNR1PTGS2JAK2
SCHEMBL2805645 0.84 CNR2 (0.34) BDKRB1CNR2CNR1PTGS2SLC40A1
SCHEMBL2808456 0.84 CNR1 (0.37) BDKRB1CNR2CNR1PTGS2JAK1
SCHEMBL2808286 0.83 BDKRB1 (0.36) BDKRB1CNR2CNR1JAK2JAK1

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 7 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
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 289/4885CNR2 882/4885CNR1 211/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 BDKRB1 289/4885CNR2 882/4885CNR1 211/4885

“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.