SCHEMBL185831

SCHEMBL185831

Nc1cncc(C(=O)N[C@@]2(C(=O)NCc3ccc(Nc4ccc(F)cc4C(F)(F)F)cc3F)CCOC2)c1

nearest known ligand 0.35

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 3/20 0.35
OPRL1 P41146 3/20 0.35
P2RX7 Q99572 3/20 0.33
CNR2 P34972 3/20 0.33
AURKA O14965 1/20 0.32
HDAC3 O15379 1/20 0.32
HDAC1 Q13547 1/20 0.32
HDAC2 Q92769 1/20 0.32
HDAC6 Q9UBN7 1/20 0.32
AR P10275 3/20 0.32
CNR1 P21554 2/20 0.32
EPHX2 P34913 1/20 0.31
PPARG P37231 1/20 0.31
NTRK1 P04629 1/20 0.31
RET P07949 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
SCHEMBL185861 0.92 BDKRB1 (0.37) BDKRB1AURKAHDAC1ARCNR1
SCHEMBL13128639 0.91 BDKRB1 (0.40) BDKRB1OPRL1CNR2HDAC3HDAC1
SCHEMBL10071170 0.91 EPHX2 (0.38) BDKRB1P2RX7CNR1EPHX2PPARG
SCHEMBL2811472 0.90 BDKRB1 (0.35) BDKRB1OPRL1P2RX7CNR2AURKA
SCHEMBL2811476 0.90 BDKRB1 (0.35) BDKRB1OPRL1P2RX7CNR2AURKA
Hydrochloric Acid SCHEMBL2806801 0.89 BDKRB1 (0.35) BDKRB1OPRL1P2RX7CNR2AURKA
Hydrochloric Acid SCHEMBL2806804 0.89 BDKRB1 (0.35) BDKRB1OPRL1P2RX7CNR2AURKA
SCHEMBL2808175 0.89 BDKRB1 (0.36) BDKRB1OPRL1P2RX7CNR2HDAC3
SCHEMBL185908 0.89 BDKRB1 (0.36) BDKRB1OPRL1P2RX7CNR2HDAC3
SCHEMBL197511 0.88 BDKRB1 (0.35) BDKRB1OPRL1CNR2HDAC6AR

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 9 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
EP-2401256-B1 Compounds as bradykinin B1 antagonists BOEHRINGER INGELHEIM INT (DE) 2013-04-17 EP disclosed
EP-2401256-A1 COMPOUNDS AS BRADYKININ B1 ANTAGONISTS Boehringer Ingelheim International GmbH (DE) 2012-01-04 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 289/4885OPRL1 334/4885P2RX7 30/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 BDKRB1 289/4885OPRL1 334/4885P2RX7 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.