SCHEMBL2806442

SCHEMBL2806442

O=C(N[C@@]1(C(=O)NCc2ccc(Nc3ccc(Cl)cc3C(F)(F)F)cc2F)CCOC1)c1cn[nH]c(=O)c1

nearest known ligand 0.33

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
P2RX7 Q99572 4/20 0.33
CNR2 P34972 8/20 0.33
TP53 P04637 1/20 0.33
CYP1A2 P05177 1/20 0.33
CYP2D6 P10635 1/20 0.33
CYP2C19 P33261 1/20 0.33
RAB9A P51151 1/20 0.33
ROCK2 O75116 3/20 0.32
ROCK1 Q13464 3/20 0.32
AKT2 P31751 1/20 0.31
CNR1 P21554 1/20 0.31

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
SCHEMBL2805106 0.93 AURKA (0.35) P2RX7CNR2CNR1
SCHEMBL9892777 0.91 PTGES (0.34) ROCK2ROCK1CNR1
SCHEMBL2809026 0.91 CNR2 (0.37) CNR2TP53CYP1A2CYP2D6CYP2C19
SCHEMBL10070731 0.90 EPHX2 (0.38) P2RX7
SCHEMBL10065662 0.90 CNR2 (0.34) P2RX7CNR2TP53CYP1A2CYP2D6
SCHEMBL14856837 0.89 P2RX7 (0.32) P2RX7CNR2TP53ROCK2ROCK1
SCHEMBL10065730 0.88 CNR2 (0.35) P2RX7CNR2TP53CYP1A2CYP2D6
SCHEMBL14963885 0.86 BDKRB1 (0.34) P2RX7CNR2TP53CYP1A2CYP2D6
SCHEMBL10066086 0.86 CNR2 (0.36) P2RX7CNR2TP53CYP1A2CYP2D6
SCHEMBL10070762 0.85 EPHX2 (0.37) P2RX7

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 14 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2539323-B3 Compounds as bradykinin B1 antagonists BOEHRINGER INGELHEIM INT (DE) 2017-10-04 EP disclosed
EP-2539323-B1 Compounds as bradykinin B1 antagonists BOEHRINGER INGELHEIM INT (DE) 2014-12-03 EP disclosed
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-8372838-B2 Compounds as bradykinin B1 antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-02-12 US disclosed
US-8372838-B2 Compounds as bradykinin B1 antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-02-12 US disclosed
US-20120142695-A1 COMPOUNDS AS BRADYKININ B1 ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-07 US disclosed
US-20120142695-A1 COMPOUNDS AS BRADYKININ B1 ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-07 US disclosed
WO-2011104203-A1 COMPOUNDS AS BRADYKININ B1 ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-09-01 WO 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 (3 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-20120142695-A1 COMPOUNDS AS BRADYKININ B1 ANTAGONISTS BDKRB1, BDKRB2, EDNRB P2RX7 164/4885CNR2 160/4885TP53 3717/4885
US-20130131075-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 P2RX7 30/4885CNR2 882/4885TP53 2836/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 P2RX7 30/4885CNR2 882/4885TP53 2836/4885

“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.