SCHEMBL2805859

SCHEMBL2805859

O=C(NC1(C(=O)NCc2ccc(Nc3ccc(F)cc3C(F)(F)F)cn2)CC1)c1cncnc1

nearest known ligand 0.41

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 6/20 0.41
HDAC3 O15379 1/20 0.37
HDAC1 Q13547 1/20 0.37
HDAC2 Q92769 1/20 0.37
HDAC6 Q9UBN7 1/20 0.37
CNR2 P34972 1/20 0.35
CXCR4 P61073 1/20 0.35
TRPA1 O75762 4/20 0.35
P2RX7 Q99572 2/20 0.34
AURKA O14965 2/20 0.33
AR P10275 1/20 0.33
CNR1 P21554 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
SCHEMBL2805742 0.93 BDKRB1 (0.42) BDKRB1HDAC3HDAC1HDAC2HDAC6
SCHEMBL2806522 0.92 BDKRB1 (0.41) BDKRB1TRPA1
SCHEMBL2808301 0.92 OPRL1 (0.37) BDKRB1HDAC3HDAC1HDAC2HDAC6
SCHEMBL13160124 0.92 BDKRB1 (0.40) BDKRB1CNR2CNR1
SCHEMBL2809358 0.92 BDKRB1 (0.40) BDKRB1HDAC3HDAC1HDAC2HDAC6
SCHEMBL2809229 0.92 BDKRB1 (0.41) BDKRB1CNR2CNR1
SCHEMBL184922 0.92 BDKRB1 (0.40) BDKRB1CNR2TRPA1AURKA
SCHEMBL2808761 0.92 BDKRB1 (0.40) BDKRB1CNR2P2RX7CNR1
SCHEMBL2807486 0.92 HDAC3 (0.41) BDKRB1HDAC3HDAC1HDAC2HDAC6
SCHEMBL186319 0.91 BDKRB1 (0.49) BDKRB1HDAC3HDAC1HDAC2HDAC6

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 BDKRB1 289/4885HDAC3 1696/4885HDAC1 1428/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 BDKRB1 289/4885HDAC3 1696/4885HDAC1 1428/4885

“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.