SCHEMBL2806520

SCHEMBL2806520

O=C(N[C@@]1(C(=O)NCc2ccc(Nc3c(F)cccc3C(F)(F)F)cn2)CCOC1)c1cncnc1

nearest known ligand 0.35

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 6/20 0.35
PTGS2 P35354 1/20 0.33
P2RX7 Q99572 2/20 0.32
MPL P40238 1/20 0.32
OPRL1 P41146 1/20 0.32
WNT3A P56704 1/20 0.31
CNR2 P34972 3/20 0.31
RAF1 P04049 2/20 0.31
BACE1 P56817 1/20 0.31
JAK1 P23458 1/20 0.30
JAK3 P52333 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
SCHEMBL14963878 0.92 BDKRB1 (0.36) BDKRB1OPRL1CNR2RAF1
SCHEMBL2805107 0.92 BDKRB1 (0.42) BDKRB1PTGS2MPLCNR2JAK1
SCHEMBL13128563 0.89 BDKRB1 (0.35) BDKRB1PTGS2P2RX7OPRL1WNT3A
Hydrochloric Acid SCHEMBL2806189 0.88 BDKRB1 (0.34) BDKRB1PTGS2P2RX7OPRL1WNT3A
SCHEMBL2807704 0.86 BDKRB1 (0.36) BDKRB1OPRL1WNT3ACNR2RAF1
SCHEMBL2808301 0.86 OPRL1 (0.37) BDKRB1P2RX7OPRL1CNR2RAF1
SCHEMBL2806523 0.84 BDKRB1 (0.33) BDKRB1PTGS2MPLWNT3ACNR2
SCHEMBL2809676 0.84 CNR2 (0.35) BDKRB1OPRL1CNR2BACE1
SCHEMBL2805925 0.84 CNR2 (0.37) BDKRB1P2RX7CNR2
SCHEMBL2811231 0.83 BDKRB1 (0.43) BDKRB1MPLCNR2

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 289/4885PTGS2 3027/4885P2RX7 30/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 BDKRB1 289/4885PTGS2 3027/4885P2RX7 30/4885

“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.