SCHEMBL2808664

SCHEMBL2808664

COc1cc(C(=O)N[C@@]2(C(=O)NCc3ccc(Nc4ccccc4C(F)(F)F)cc3)CCOC2)ccn1

nearest known ligand 0.40

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 2/20 0.40
AURKA O14965 1/20 0.37
POLB P06746 2/20 0.37
KLKB1 P03952 1/20 0.36
MAPT P10636 1/20 0.35
KCNK3 O14649 1/20 0.34
KCNK9 Q9NPC2 1/20 0.34
CNR2 P34972 1/20 0.34
BTK Q06187 1/20 0.34
GAA P10253 1/20 0.34
HDAC1 Q13547 2/20 0.34
PDE4D Q08499 1/20 0.34
KDM1A O60341 1/20 0.34
MYC P01106 1/20 0.34
MAX P61244 1/20 0.34
RAF1 P04049 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
SCHEMBL2808667 1.00 BDKRB1 (0.40) BDKRB1AURKAPOLBKLKB1MAPT
SCHEMBL2805157 0.89 AURKA (0.39) BDKRB1AURKAHDAC1KDM1AMYC
SCHEMBL2805158 0.89 AURKA (0.39) BDKRB1AURKAHDAC1KDM1AMYC
SCHEMBL2806967 0.89 AURKA (0.39) BDKRB1AURKACNR2MYCMAX
SCHEMBL2806970 0.89 AURKA (0.39) BDKRB1AURKACNR2MYCMAX
SCHEMBL2811891 0.89 AURKA (0.39) BDKRB1AURKACNR2MYCMAX
SCHEMBL2811894 0.89 AURKA (0.39) BDKRB1AURKACNR2MYCMAX
SCHEMBL2805499 0.87 BDKRB1 (0.41) BDKRB1AURKAPOLBCNR2BTK
SCHEMBL2813652 0.87 KMT2A (0.42) BDKRB1MAPTBTKGAA
SCHEMBL2808159 0.87 KCNH2 (0.43) BDKRB1POLBMAPTCNR2GAA

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 6 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
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 3494/4885POLB 3203/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 BDKRB1 289/4885AURKA 3494/4885POLB 3203/4885

“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.