SCHEMBL185618

SCHEMBL185618

N[C@@]1(C(=O)NCc2ccc(Nc3ccc(F)cc3C(F)(F)F)cc2F)CCOC1

nearest known ligand 0.39

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
AKT2 P31751 1/20 0.39
P2RX7 Q99572 10/20 0.38
CNR2 P34972 4/20 0.38
CNR1 P21554 2/20 0.38
OPRL1 P41146 3/20 0.36
NTRK1 P04629 1/20 0.35
AURKA O14965 1/20 0.35

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
SCHEMBL2809680 0.91 AKT2 (0.44) AKT2P2RX7CNR2CNR1AURKA
SCHEMBL2809267 0.90 GAA (0.37) AKT2P2RX7CNR1
SCHEMBL2808437 0.90 GAA (0.37) AKT2P2RX7CNR1
SCHEMBL2804935 0.89 OPRL1 (0.38) AKT2P2RX7CNR2CNR1OPRL1
SCHEMBL19418562 0.88 BDKRB1 (0.35) AKT2P2RX7CNR1
SCHEMBL12319683 0.87 AKT2 (0.40) AKT2P2RX7OPRL1
SCHEMBL13128909 0.86 CNR2 (0.37) AKT2P2RX7CNR2CNR1OPRL1
Hydrochloric Acid SCHEMBL2805208 0.85 CNR2 (0.36) AKT2P2RX7CNR2CNR1OPRL1
SCHEMBL2809823 0.85 CNR2 (0.37) P2RX7CNR2CNR1OPRL1AURKA
SCHEMBL2805100 0.85 CNR2 (0.37) P2RX7CNR2CNR1OPRL1AURKA

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 18 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
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
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
EP-2539323-A1 COMPOUNDS AS BRADYKININ B1 ANTAGONISTS Boehringer Ingelheim International GmbH (DE) 2013-01-02 EP 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
EP-2401256-A1 COMPOUNDS AS BRADYKININ B1 ANTAGONISTS Boehringer Ingelheim International GmbH (DE) 2012-01-04 EP 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
WO-2010097372-A1 COMPOUNDS AS BRADYKININ B1 ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-02 WO 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 AKT2 3965/4885P2RX7 164/4885CNR2 160/4885
US-20130131075-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 AKT2 3922/4885P2RX7 30/4885CNR2 882/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 AKT2 3922/4885P2RX7 30/4885CNR2 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.