SCHEMBL2813315

SCHEMBL2813315

O=C(NC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cn2)CCCCC1)c1cncnc1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 2/20 0.42
CTSK P43235 1/20 0.38
MEN1 O00255 2/20 0.38
KMT2A Q03164 2/20 0.38
TDP1 Q9NUW8 1/20 0.38
CTDSP1 Q9GZU7 1/20 0.37
CTSL P07711 4/20 0.37
ALPL P05186 1/20 0.36
CTSB P07858 3/20 0.36
CTSS P25774 3/20 0.36
AURKA O14965 1/20 0.35
KDM4E B2RXH2 1/20 0.35
ALDH1A1 P00352 1/20 0.35
POLB P06746 1/20 0.35
HPGD P15428 1/20 0.35
SCD O00767 1/20 0.35
HDAC3 O15379 1/20 0.34
HDAC1 Q13547 1/20 0.34
HDAC2 Q92769 1/20 0.34
HDAC6 Q9UBN7 1/20 0.34

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
SCHEMBL2806425 0.96 BDKRB1 (0.45) BDKRB1AURKAKDM4EALDH1A1SCD
SCHEMBL14865346 0.94 BDKRB1 (0.42) BDKRB1CTSKMEN1KMT2ATDP1
SCHEMBL14856725 0.90 FAAH (0.45) MEN1KMT2ATDP1CTDSP1ALPL
SCHEMBL13128611 0.89 BDKRB1 (0.38) BDKRB1AURKAKDM4EALDH1A1SCD
SCHEMBL13128609 0.88 BDKRB1 (0.38) BDKRB1AURKAALDH1A1SCDHDAC3
SCHEMBL13128614 0.87 BDKRB1 (0.37) BDKRB1AURKAKDM4EALDH1A1SCD
SCHEMBL2805859 0.86 BDKRB1 (0.41) BDKRB1AURKAHDAC3HDAC1HDAC2
SCHEMBL2805742 0.86 BDKRB1 (0.42) BDKRB1HDAC3HDAC1HDAC2HDAC6
SCHEMBL2805694 0.85 BDKRB1 (0.54) BDKRB1MEN1KMT2ATDP1AURKA
SCHEMBL2806522 0.85 BDKRB1 (0.41) BDKRB1

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 289/4885CTSK 1739/4885MEN1 314/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 BDKRB1 289/4885CTSK 1739/4885MEN1 314/4885

“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.