SCHEMBL2809565

SCHEMBL2809565

N[C@@]1(C(=O)NCc2ncc(Nc3c(F)cccc3C(F)(F)F)cc2Cl)CCOC1

nearest known ligand 0.37

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
P2RX7 Q99572 6/20 0.37
PTGS2 P35354 2/20 0.37
CNR2 P34972 6/20 0.34
JAK1 P23458 2/20 0.34
JAK3 P52333 2/20 0.34
JAK2 O60674 1/20 0.34
PTGES O14684 1/20 0.34
MAPK10 P53779 2/20 0.33
MAPK8 P45983 1/20 0.33
MAPK9 P45984 1/20 0.33
MAP4K1 Q92918 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
SCHEMBL14865362 0.89 P2RX7 (0.37) P2RX7PTGS2CNR2JAK1JAK3
SCHEMBL185877 0.87 P2RX7 (0.36) P2RX7PTGS2CNR2JAK1JAK3
SCHEMBL2808145 0.86 CNR2 (0.36) P2RX7CNR2
SCHEMBL2810139 0.85 BDKRB1 (0.36) P2RX7PTGS2CNR2PTGESMAPK10
SCHEMBL13128961 0.84 CNR2 (0.40) P2RX7CNR2
SCHEMBL2808123 0.83 PTGS2 (0.41) P2RX7PTGS2CNR2JAK1JAK3
SCHEMBL185531 0.82 BDKRB1 (0.35) P2RX7CNR2PTGES
SCHEMBL2809935 0.82 BDKRB1 (0.38) P2RX7CNR2PTGES
SCHEMBL2811807 0.82 BDKRB1 (0.35) P2RX7CNR2PTGES
SCHEMBL2804924 0.81 PTGS2 (0.42) P2RX7PTGS2

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 8 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
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 P2RX7 30/4885PTGS2 3027/4885CNR2 882/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 P2RX7 30/4885PTGS2 3027/4885CNR2 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.