SCHEMBL9892776

SCHEMBL9892776

O=C(NC1(C(=O)NCc2ccc(Nc3ccc(F)cc3C(F)(F)F)cn2)CC1)c1cn[nH]c(=O)c1

nearest known ligand 0.37

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
AURKA O14965 6/20 0.37
NAMPT P43490 7/20 0.36
BDKRB1 P46663 1/20 0.35
ALOX15 P16050 1/20 0.35
CNR2 P34972 1/20 0.33
HDAC3 O15379 1/20 0.33
HDAC1 Q13547 1/20 0.33
HDAC2 Q92769 1/20 0.33
HDAC6 Q9UBN7 1/20 0.33
P2RX7 Q99572 2/20 0.33
CHEK2 O96017 1/20 0.33
CSF1R P07333 1/20 0.33
RET P07949 1/20 0.33
FLT4 P35916 1/20 0.33
ABL2 P42684 1/20 0.33
BLK P51451 1/20 0.33
LIMK1 P53667 1/20 0.33
AURKB Q96GD4 1/20 0.33
TRPA1 O75762 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
SCHEMBL10065731 0.93 OPRL1 (0.35) AURKANAMPTALOX15CNR2HDAC3
SCHEMBL2811637 0.92 RAB9A (0.36) NAMPTBDKRB1ALOX15CNR2P2RX7
SCHEMBL2807486 0.86 HDAC3 (0.41) AURKABDKRB1CNR2HDAC3HDAC1
SCHEMBL2805859 0.86 BDKRB1 (0.41) AURKABDKRB1CNR2HDAC3HDAC1
SCHEMBL186319 0.86 BDKRB1 (0.49) NAMPTBDKRB1CNR2HDAC3HDAC1
SCHEMBL186464 0.86 BDKRB1 (0.40) AURKANAMPTBDKRB1CNR2HDAC3
SCHEMBL2811921 0.85 HDAC3 (0.38) AURKABDKRB1CNR2HDAC3HDAC1
SCHEMBL19418457 0.85 AURKA (0.39) AURKANAMPTBDKRB1ALOX15CNR2
SCHEMBL10065730 0.85 CNR2 (0.35) NAMPTCNR2P2RX7
SCHEMBL185916 0.85 BDKRB1 (0.41) AURKABDKRB1CNR2HDAC3HDAC1

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 10 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2539323-B3 Compounds as bradykinin B1 antagonists BOEHRINGER INGELHEIM INT (DE) 2017-10-04 EP disclosed
EP-2539323-B1 Compounds as bradykinin B1 antagonists BOEHRINGER INGELHEIM INT (DE) 2014-12-03 EP 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-8372838-B2 Compounds as bradykinin B1 antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-02-12 US disclosed
US-20120142695-A1 COMPOUNDS AS BRADYKININ B1 ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-07 US disclosed
WO-2011104203-A1 COMPOUNDS AS BRADYKININ B1 ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-09-01 WO 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 (3 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-20120142695-A1 COMPOUNDS AS BRADYKININ B1 ANTAGONISTS BDKRB1, BDKRB2, EDNRB AURKA 2454/4885NAMPT 1781/4885BDKRB1 1/4885
US-20130131075-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 AURKA 3494/4885NAMPT 3026/4885BDKRB1 289/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 AURKA 3494/4885NAMPT 3026/4885BDKRB1 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.