SCHEMBL2811676

SCHEMBL2811676

Nc1cncc(C(=O)NC2(C(=O)NCc3ncc(Nc4c(F)cccc4C(F)(F)F)cc3F)CC2)c1

nearest known ligand 0.40

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 7/20 0.40
CNR1 P21554 3/20 0.33
CNR2 P34972 2/20 0.33
JAK1 P23458 2/20 0.32
JAK3 P52333 2/20 0.32
CTSL P07711 1/20 0.32
CTSS P25774 1/20 0.32
CTSK P43235 1/20 0.32
PTGS2 P35354 1/20 0.32
JAK2 O60674 1/20 0.31
ADORA2A P29274 1/20 0.31
KCNQ3 O43525 1/20 0.31
KCNQ2 O43526 1/20 0.31
KCNQ4 P56696 1/20 0.31
KCNQ5 Q9NR82 1/20 0.31
GNRHR P30968 1/20 0.30
ALOX5 P09917 1/20 0.30
EPHX2 P34913 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
SCHEMBL13128562 0.92 BDKRB1 (0.35) BDKRB1CNR2JAK1JAK3PTGS2
SCHEMBL2806933 0.91 BDKRB1 (0.42) BDKRB1CNR1CNR2JAK1JAK3
SCHEMBL2806879 0.91 BDKRB1 (0.41) BDKRB1CNR1CNR2JAK1JAK3
SCHEMBL186700 0.90 BDKRB1 (0.42) BDKRB1CNR1CNR2JAK1JAK3
SCHEMBL13128560 0.87 BDKRB1 (0.39) BDKRB1CNR1CNR2CTSLCTSS
SCHEMBL2810740 0.87 BDKRB1 (0.37) BDKRB1CNR1CNR2JAK1JAK3
Hydrochloric Acid SCHEMBL2813916 0.86 BDKRB1 (0.39) BDKRB1CNR1CNR2CTSLCTSS
SCHEMBL2807315 0.86 CNR1 (0.36) BDKRB1CNR1CNR2JAK1JAK3
SCHEMBL2811807 0.86 BDKRB1 (0.35) BDKRB1CNR1CNR2GNRHR
SCHEMBL185531 0.86 BDKRB1 (0.35) BDKRB1CNR1CNR2GNRHR

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

“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.