SCHEMBL186978

SCHEMBL186978

COc1cncc(C(=O)N[C@@]2(C(=O)NCc3ccc(Nc4ccc(Cl)cc4C(F)(F)F)cc3)CCOC2)c1

nearest known ligand 0.43

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 2/20 0.43
CNR1 P21554 1/20 0.37
CNR2 P34972 6/20 0.37
RAF1 P04049 3/20 0.36
POLB P06746 1/20 0.36
ALDH1A1 P00352 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
PTK2 Q05397 2/20 0.35
PTGES O14684 1/20 0.35
BTK Q06187 1/20 0.34
CYP1A2 P05177 1/20 0.34
CYP2D6 P10635 1/20 0.34
CYP2C19 P33261 1/20 0.34
RAB9A P51151 1/20 0.34
MAPT P10636 1/20 0.34

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
SCHEMBL2806693 1.00 BDKRB1 (0.43) BDKRB1CNR1CNR2RAF1POLB
SCHEMBL2809673 0.92 BDKRB1 (0.43) BDKRB1CNR1CNR2RAF1SMN1; SMN2
SCHEMBL186207 0.92 BDKRB1 (0.43) BDKRB1CNR1CNR2RAF1SMN1; SMN2
SCHEMBL2804932 0.91 BDKRB1 (0.48) BDKRB1CNR1CNR2RAF1POLB
SCHEMBL2804934 0.91 BDKRB1 (0.48) BDKRB1CNR1CNR2RAF1POLB
SCHEMBL2805953 0.89 BDKRB1 (0.40) BDKRB1CNR1CNR2POLBPTK2
SCHEMBL185909 0.89 BDKRB1 (0.40) BDKRB1CNR1CNR2POLBPTK2
SCHEMBL2805619 0.89 BDKRB1 (0.40) BDKRB1CNR2POLBPTK2CYP1A2
SCHEMBL2808148 0.88 BDKRB1 (0.40) BDKRB1CNR2POLBPTK2CYP1A2
SCHEMBL11908533 0.87 BDKRB1 (0.43) BDKRB1CNR2RAF1PTK2BTK

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 10 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
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.