SCHEMBL185605

SCHEMBL185605

O=C(NC1(C(=O)NCc2ccc(Nc3ccc(F)cc3)cc2)CC1)Oc1cncnc1

nearest known ligand 0.46

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
FAAH O00519 3/20 0.46
BDKRB1 P46663 2/20 0.45
ALDH1A1 P00352 2/20 0.42
LMNA P02545 1/20 0.42
CYP3A4 P08684 1/20 0.40
CYP2C9 P11712 1/20 0.40
CYP2C19 P33261 1/20 0.40
POLB P06746 2/20 0.38
RAB9A P51151 2/20 0.38
TRPV1 Q8NER1 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
NPC1 O15118 1/20 0.37
MAOB P27338 1/20 0.37
CXCR4 P61073 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.36
NAMPT P43490 1/20 0.36
METAP2 P50579 1/20 0.36

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
SCHEMBL184989 0.91 BDKRB1 (0.50) FAAHBDKRB1CYP3A4CYP2C9CYP2C19
SCHEMBL14856425 0.89 BDKRB1 (0.48) FAAHBDKRB1ALDH1A1CYP3A4CYP2C9
SCHEMBL2805104 0.86 BDKRB1 (0.56) BDKRB1ALDH1A1LMNACYP3A4CYP2C9
SCHEMBL202538 0.86 BDKRB1 (0.38) FAAHBDKRB1ALDH1A1LMNACYP3A4
SCHEMBL185374 0.83 MEN1 (0.47) FAAHBDKRB1TRPV1NAMPT
SCHEMBL185958 0.83 BDKRB1 (0.44) FAAHBDKRB1TRPV1NAMPT
SCHEMBL196872 0.82 BDKRB1 (0.40) FAAHBDKRB1CYP3A4CYP2C9CYP2C19
SCHEMBL14857250 0.82 BDKRB1 (0.40) FAAHBDKRB1CYP3A4CYP2C9CYP2C19
SCHEMBL185745 0.82 BDKRB1 (0.43) FAAHBDKRB1CYP3A4CYP2C9CYP2C19
SCHEMBL185881 0.79 OPRL1 (0.37) FAAHBDKRB1ALDH1A1LMNATRPV1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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
WO-2010097372-A1 COMPOUNDS AS BRADYKININ B1 ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-02 WO disclosed