SCHEMBL764430

SCHEMBL764430

COc1ccc(Oc2ccc(CNC(=O)C3(NC(=O)CCCN(C)C)CC3)cc2)c(C(F)(F)F)c1

nearest known ligand 0.39

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
SIRT1 Q96EB6 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.38
EPHX2 P34913 4/20 0.37
DRD2 P14416 1/20 0.37
DRD3 P35462 1/20 0.37
HRH3 Q9Y5N1 1/20 0.37
PTPN7 P35236 2/20 0.37
DUSP3 P51452 2/20 0.37
TRPV1 Q8NER1 3/20 0.36
P2RX7 Q99572 1/20 0.36
CACNA1B Q00975 1/20 0.36
ALDH1A1 P00352 1/20 0.36
ROCK2 O75116 1/20 0.36
GAA P10253 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
SCHEMBL10121383 0.97 SIRT1 (0.42) SIRT1L3MBTL1EPHX2DRD2DRD3
SCHEMBL10121546 0.95 L3MBTL1 (0.39) L3MBTL1EPHX2DRD2DRD3HRH3
SCHEMBL13166418 0.94 POLB (0.42) SIRT1L3MBTL1EPHX2DRD2DRD3
SCHEMBL13165637 0.92 POLB (0.42) SIRT1L3MBTL1EPHX2DRD2DRD3
SCHEMBL13165630 0.91 POLB (0.39) SIRT1L3MBTL1EPHX2DRD2DRD3
SCHEMBL764479 0.91 CNR1 (0.41) L3MBTL1EPHX2PTPN7DUSP3
SCHEMBL12238927 0.90 L3MBTL1 (0.40) L3MBTL1EPHX2PTPN7DUSP3P2RX7
SCHEMBL13166425 0.89 POLB (0.40) L3MBTL1EPHX2DRD2DRD3HRH3
SCHEMBL13166426 0.89 POLB (0.39) SIRT1L3MBTL1DRD2DRD3HRH3
SCHEMBL764502 0.89 L3MBTL1 (0.38) L3MBTL1EPHX2PTPN7DUSP3P2RX7

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-8916589-B2 Bradykinin B1-antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-12-23 US disclosed
US-8916589-B2 Bradykinin B1-antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-12-23 US disclosed
US-8916589-B2 Bradykinin B1-antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-12-23 US disclosed
EP-2188254-B1 NOVEL BRADYKININ B1-ANTAGONISTS BOEHRINGER INGELHEIM INT (DE) 2012-03-21 EP disclosed
US-20110263626-A1 NOVEL BRADYKININ B1-ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-10-27 US disclosed
US-20110263626-A1 NOVEL BRADYKININ B1-ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-10-27 US disclosed
US-20110263626-A1 NOVEL BRADYKININ B1-ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-10-27 US disclosed
WO-2009027450-A1 NOVEL BRADYKININ B1-ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-03-05 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 (1 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-20110263626-A1 NOVEL BRADYKININ B1-ANTAGONISTS BDKRB1, BDKRB2, EDNRB SIRT1 1968/4885L3MBTL1 2516/4885EPHX2 872/4885

“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.