SCHEMBL2805694

SCHEMBL2805694

O=C(NC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CC1)c1cncnc1

nearest known ligand 0.54

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 4/20 0.54
AURKA O14965 1/20 0.39
MYC P01106 1/20 0.38
MAX P61244 1/20 0.38
CNR1 P21554 1/20 0.38
SCD O00767 3/20 0.38
ALDH1A1 P00352 1/20 0.38
TRPV1 Q8NER1 1/20 0.38
PTK2 Q05397 1/20 0.38
NAMPT P43490 2/20 0.37
MEN1 O00255 1/20 0.37
KMT2A Q03164 1/20 0.37
TDP1 Q9NUW8 1/20 0.37
MAPK11 Q15759 1/20 0.36
MAPK14 Q16539 1/20 0.36

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
SCHEMBL2806710 0.91 BDKRB1 (0.46) BDKRB1AURKAMYCMAXSCD
SCHEMBL2809021 0.91 ALDH1A1 (0.49) BDKRB1AURKAALDH1A1NAMPTMEN1
SCHEMBL2807722 0.89 CTSL (0.44) BDKRB1AURKAMYCMAXSCD
SCHEMBL2806989 0.89 BDKRB1 (0.62) BDKRB1AURKAMYCMAXSCD
SCHEMBL2806425 0.89 BDKRB1 (0.45) BDKRB1AURKAMYCMAXSCD
SCHEMBL185958 0.88 BDKRB1 (0.44) BDKRB1AURKATRPV1PTK2NAMPT
SCHEMBL13128425 0.88 BDKRB1 (0.48) BDKRB1AURKACNR1ALDH1A1PTK2
SCHEMBL186107 0.88 BDKRB1 (0.41) BDKRB1AURKATRPV1NAMPTMEN1
SCHEMBL2811075 0.85 BDKRB1 (0.57) BDKRB1AURKACNR1NAMPTMEN1
SCHEMBL2804929 0.85 BDKRB1 (0.47) BDKRB1CNR1NAMPTMEN1KMT2A

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 289/4885AURKA 3494/4885MYC 4605/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 BDKRB1 289/4885AURKA 3494/4885MYC 4605/4885

“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.