SCHEMBL2805260

SCHEMBL2805260

O=C(NC1(C(=O)NCc2ncc(Nc3ccccc3Cl)cc2F)CC1)c1cncnc1

nearest known ligand 0.45

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 8/20 0.45
CNR1 P21554 6/20 0.41
MEN1 O00255 1/20 0.40
KMT2A Q03164 1/20 0.40
TDP1 Q9NUW8 1/20 0.40
HDAC3 O15379 1/20 0.36
HDAC1 Q13547 1/20 0.36
HDAC2 Q92769 1/20 0.36
HDAC6 Q9UBN7 1/20 0.36
CHEK1 O14757 1/20 0.36
CXCR4 P61073 1/20 0.35
AURKA O14965 1/20 0.35

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
SCHEMBL2809766 0.87 BDKRB1 (0.43) BDKRB1CNR1CXCR4AURKA
SCHEMBL13128570 0.84 BDKRB1 (0.39) BDKRB1CNR1CXCR4
SCHEMBL2811075 0.84 BDKRB1 (0.57) BDKRB1CNR1MEN1KMT2ATDP1
SCHEMBL13128558 0.83 BDKRB1 (0.40) BDKRB1CNR1HDAC3HDAC1HDAC2
SCHEMBL2806859 0.82 BDKRB1 (0.40) BDKRB1CNR1CHEK1CXCR4
SCHEMBL13128588 0.81 BDKRB1 (0.39) BDKRB1CNR1HDAC3HDAC1HDAC2
SCHEMBL2806879 0.81 BDKRB1 (0.41) BDKRB1CNR1CXCR4
SCHEMBL13128600 0.80 BDKRB1 (0.39) BDKRB1CNR1HDAC3HDAC1HDAC2
SCHEMBL2805264 0.80 BDKRB1 (0.40) BDKRB1CNR1HDAC3HDAC1HDAC2
SCHEMBL13128606 0.78 BDKRB1 (0.42) BDKRB1CNR1HDAC3HDAC1HDAC2

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 289/4885CNR1 211/4885MEN1 314/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 BDKRB1 289/4885CNR1 211/4885MEN1 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.