SCHEMBL2805842

SCHEMBL2805842

Nc1cncc(C(=O)NC2(C(=O)NCc3ccc(Nc4ccc(F)cc4C(F)(F)F)cn3)CC2)n1

nearest known ligand 0.33

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
GCGR P47871 2/20 0.33
CNR2 P34972 2/20 0.33
BDKRB1 P46663 1/20 0.33
HDAC3 O15379 4/20 0.33
NCOR2 Q9Y618 2/20 0.33
P2RX7 Q99572 2/20 0.33
BACE1 P56817 1/20 0.32
NAMPT P43490 1/20 0.32
HDAC1 Q13547 2/20 0.32
HDAC2 Q92769 2/20 0.32
NCOR1 O75376 1/20 0.32
AURKA O14965 2/20 0.32
TRPA1 O75762 2/20 0.32
HDAC6 Q9UBN7 1/20 0.31
OPRL1 P41146 1/20 0.31
CFTR P13569 1/20 0.31

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
SCHEMBL2806922 0.89 CNR2 (0.34) CNR2BDKRB1P2RX7NAMPTTRPA1
SCHEMBL14856698 0.87 P2RX7 (0.32) CNR2BDKRB1P2RX7TRPA1OPRL1
SCHEMBL2805698 0.87 BDKRB1 (0.40) CNR2BDKRB1HDAC3NCOR2P2RX7
SCHEMBL186398 0.86 HDAC1 (0.35) CNR2BDKRB1HDAC3P2RX7BACE1
SCHEMBL2809241 0.85 CNR2 (0.35) CNR2BDKRB1HDAC3NCOR2P2RX7
SCHEMBL2807987 0.85 BDKRB1 (0.35) GCGRCNR2BDKRB1HDAC3NCOR2
SCHEMBL2805859 0.85 BDKRB1 (0.41) CNR2BDKRB1HDAC3P2RX7HDAC1
SCHEMBL2807605 0.84 CNR2 (0.33) CNR2BDKRB1HDAC3NCOR2P2RX7
SCHEMBL13128556 0.84 CNR2 (0.35) CNR2BDKRB1HDAC3NCOR2P2RX7
SCHEMBL186319 0.84 BDKRB1 (0.49) CNR2BDKRB1HDAC3P2RX7NAMPT

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 GCGR 975/4885CNR2 882/4885BDKRB1 289/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 GCGR 975/4885CNR2 882/4885BDKRB1 289/4885

“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.