SCHEMBL2805645

SCHEMBL2805645

O=C(NC1(C(=O)NCc2ncc(Nc3c(F)cccc3C(F)(F)F)cc2F)CC1)c1cccc(O)n1

nearest known ligand 0.34

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CNR2 P34972 2/20 0.34
JAK1 P23458 2/20 0.33
JAK3 P52333 2/20 0.33
PTGS2 P35354 1/20 0.33
BDKRB1 P46663 6/20 0.33
CNR1 P21554 1/20 0.33
SLC40A1 Q9NP59 2/20 0.32
JAK2 O60674 1/20 0.32
CTSA P10619 1/20 0.31
ADORA2A P29274 1/20 0.30
CYP1A2 P05177 1/20 0.30
CYP3A4 P08684 1/20 0.30
CYP2D6 P10635 1/20 0.30
CYP2C9 P11712 1/20 0.30
CYP2C19 P33261 1/20 0.30
NTRK1 P04629 1/20 0.30
P2RX7 Q99572 2/20 0.30
PDE2A O00408 1/20 0.30

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
SCHEMBL14856819 0.87 BDKRB1 (0.33) CNR2JAK1JAK3PTGS2BDKRB1
SCHEMBL2807818 0.87 PTGS2 (0.39) CNR2JAK1JAK3PTGS2BDKRB1
SCHEMBL2805268 0.87 BDKRB1 (0.35) CNR2JAK1JAK3PTGS2BDKRB1
SCHEMBL2806879 0.85 BDKRB1 (0.41) CNR2JAK1JAK3PTGS2BDKRB1
SCHEMBL2810740 0.85 BDKRB1 (0.37) CNR2JAK1JAK3PTGS2BDKRB1
SCHEMBL2808456 0.84 CNR1 (0.37) CNR2JAK1JAK3PTGS2BDKRB1
SCHEMBL2807315 0.84 CNR1 (0.36) CNR2JAK1JAK3PTGS2BDKRB1
SCHEMBL2806932 0.84 BDKRB1 (0.37) CNR2JAK1JAK3PTGS2BDKRB1
SCHEMBL2808286 0.83 BDKRB1 (0.36) CNR2JAK1JAK3BDKRB1CNR1
SCHEMBL14865339 0.83 CNR2 (0.36) CNR2JAK1JAK3PTGS2BDKRB1

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 CNR2 882/4885JAK1 936/4885JAK3 2297/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 CNR2 882/4885JAK1 936/4885JAK3 2297/4885

“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.