SCHEMBL2804924

SCHEMBL2804924

N[C@@]1(C(=O)NCc2ccc(Nc3c(F)cccc3C(F)(F)F)cc2F)CCOC1

nearest known ligand 0.42

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 1/20 0.42
BDKRB1 P46663 10/20 0.37
CNR1 P21554 1/20 0.37
P2RX7 Q99572 2/20 0.34
AKT2 P31751 2/20 0.34
TRPV1 Q8NER1 3/20 0.33
GAA P10253 1/20 0.33
HDAC6 Q9UBN7 1/20 0.33
OPRM1 P35372 1/20 0.33

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
SCHEMBL2809267 0.89 GAA (0.37) PTGS2BDKRB1CNR1P2RX7AKT2
SCHEMBL2808437 0.89 GAA (0.37) PTGS2BDKRB1CNR1P2RX7AKT2
SCHEMBL185468 0.85 PTGS2 (0.39) PTGS2BDKRB1CNR1P2RX7TRPV1
SCHEMBL185618 0.85 AKT2 (0.39) CNR1P2RX7AKT2
SCHEMBL19418562 0.83 BDKRB1 (0.35) BDKRB1CNR1P2RX7AKT2TRPV1
SCHEMBL2809565 0.81 P2RX7 (0.37) PTGS2P2RX7
SCHEMBL197511 0.79 BDKRB1 (0.35) PTGS2BDKRB1CNR1HDAC6
SCHEMBL2810807 0.79 PTGS2 (0.41) PTGS2P2RX7AKT2TRPV1OPRM1
SCHEMBL2811531 0.79 BDKRB1 (0.37) PTGS2BDKRB1CNR1P2RX7
SCHEMBL187047 0.77 BDKRB1 (0.37) PTGS2BDKRB1CNR1P2RX7TRPV1

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 PTGS2 3027/4885BDKRB1 289/4885CNR1 211/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 PTGS2 3027/4885BDKRB1 289/4885CNR1 211/4885

“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.