SCHEMBL2808456

SCHEMBL2808456

O=C(NC1(C(=O)NCc2ncc(Nc3c(F)cccc3C(F)(F)F)cc2F)CC1)c1cncs1

nearest known ligand 0.37

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
CNR1 P21554 2/20 0.37
CD38 P28907 5/20 0.37
AR P10275 3/20 0.34
BDKRB1 P46663 4/20 0.34
CNR2 P34972 1/20 0.34
KMT2A Q03164 2/20 0.33
ACACB O00763 1/20 0.33
PTGS2 P35354 1/20 0.33
JAK1 P23458 1/20 0.32
JAK3 P52333 1/20 0.32
PARP1 P09874 1/20 0.32

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
SCHEMBL14865382 0.93 CNR1 (0.36) CNR1CD38ARBDKRB1KMT2A
SCHEMBL185774 0.88 CD38 (0.34) CNR1CD38BDKRB1CNR2PTGS2
SCHEMBL2806879 0.87 BDKRB1 (0.41) CNR1ARBDKRB1CNR2PTGS2
SCHEMBL2807818 0.87 PTGS2 (0.39) CNR1BDKRB1CNR2PTGS2JAK1
SCHEMBL2810740 0.85 BDKRB1 (0.37) CNR1BDKRB1CNR2PTGS2JAK1
SCHEMBL2806933 0.84 BDKRB1 (0.42) CNR1BDKRB1CNR2PTGS2JAK1
SCHEMBL2811676 0.84 BDKRB1 (0.40) CNR1BDKRB1CNR2PTGS2JAK1
SCHEMBL2806932 0.84 BDKRB1 (0.37) CNR1ARBDKRB1CNR2PTGS2
SCHEMBL2807315 0.84 CNR1 (0.36) CNR1BDKRB1CNR2PTGS2JAK1
SCHEMBL2805645 0.84 CNR2 (0.34) CNR1BDKRB1CNR2PTGS2JAK1

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 7 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
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 CNR1 211/4885CD38 1214/4885AR 1452/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 CNR1 211/4885CD38 1214/4885AR 1452/4885

“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.