SCHEMBL2806859

SCHEMBL2806859

N#Cc1cc(F)ccc1Nc1cnc(CNC(=O)C2(NC(=O)c3cncnc3)CC2)c(F)c1

nearest known ligand 0.40

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 5/20 0.40
CXCR4 P61073 1/20 0.38
CTSK P43235 5/20 0.35
CTSS P25774 3/20 0.35
CTSL P07711 2/20 0.35
AR P10275 2/20 0.35
VNN1 O95497 1/20 0.34
CNR1 P21554 1/20 0.33
LRRK2 Q5S007 1/20 0.33
CHEK1 O14757 1/20 0.32
PDE10A Q9Y233 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
SCHEMBL2809766 0.92 BDKRB1 (0.43) BDKRB1CXCR4CTSKCTSSCTSL
SCHEMBL200796 0.90 FAAH (0.33) BDKRB1CXCR4VNN1LRRK2CHEK1
SCHEMBL13128434 0.88 BDKRB1 (0.47) BDKRB1CXCR4CTSKCTSSCTSL
SCHEMBL13128558 0.86 BDKRB1 (0.40) BDKRB1CXCR4ARCNR1PDE10A
SCHEMBL2805260 0.82 BDKRB1 (0.45) BDKRB1CXCR4CNR1CHEK1
SCHEMBL2809091 0.82 BDKRB1 (0.47) BDKRB1CNR1
SCHEMBL2809653 0.82 BDKRB1 (0.47) BDKRB1CNR1
SCHEMBL186483 0.82 BDKRB1 (0.47) BDKRB1CNR1
SCHEMBL185655 0.82 BDKRB1 (0.35) BDKRB1CTSSCTSLVNN1
SCHEMBL2808193 0.81 BDKRB1 (0.47) BDKRB1CXCR4CTSKCTSSCTSL

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 289/4885CXCR4 1218/4885CTSK 1739/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 BDKRB1 289/4885CXCR4 1218/4885CTSK 1739/4885

“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.