SCHEMBL2806168

SCHEMBL2806168

CNc1ncc(C(=O)NC2(C(=O)NCc3ccc(Nc4ccc(F)cc4C#N)cc3)CC2)cn1

nearest known ligand 0.39

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
PRKAA2 P54646 2/20 0.39
BDKRB1 P46663 2/20 0.38
UCHL1 P09936 1/20 0.37
PTK2 Q05397 1/20 0.37
VNN1 O95497 2/20 0.36
LRRK2 Q5S007 5/20 0.36
CXCR1 P25024 1/20 0.35
CXCR2 P25025 1/20 0.35
CTSS P25774 3/20 0.35
CTSK P43235 3/20 0.35
CTSL P07711 2/20 0.35
HDAC3 O15379 1/20 0.35
HDAC1 Q13547 1/20 0.35
HDAC2 Q92769 1/20 0.35
HDAC6 Q9UBN7 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
SCHEMBL2805532 0.92 PRKAA2 (0.40) PRKAA2BDKRB1UCHL1VNN1CTSS
SCHEMBL2805701 0.89 BDKRB1 (0.41) PRKAA2BDKRB1UCHL1CTSSCTSK
SCHEMBL13128434 0.88 BDKRB1 (0.47) PRKAA2BDKRB1UCHL1VNN1LRRK2
SCHEMBL200841 0.88 CHRM4 (0.35) PRKAA2VNN1LRRK2
SCHEMBL2805653 0.82 CYP3A4 (0.40) PRKAA2LRRK2
SCHEMBL2808193 0.81 BDKRB1 (0.47) PRKAA2BDKRB1UCHL1VNN1LRRK2
SCHEMBL14857219 0.80 CHRM4 (0.36) PRKAA2BDKRB1LRRK2
SCHEMBL2808552 0.79 PTK2 (0.41) BDKRB1PTK2VNN1HDAC3HDAC1
SCHEMBL2806859 0.79 BDKRB1 (0.40) BDKRB1VNN1LRRK2CTSSCTSK
SCHEMBL202870 0.78 CHRM4 (0.39) PRKAA2BDKRB1VNN1

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 PRKAA2 3966/4885BDKRB1 289/4885UCHL1 4510/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 PRKAA2 3966/4885BDKRB1 289/4885UCHL1 4510/4885

“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.