SCHEMBL2804932

SCHEMBL2804932

COc1cncc(C(=O)N[C@@]2(C(=O)NCc3ccc(Nc4ccccc4C(F)(F)F)cc3)CCOC2)c1

nearest known ligand 0.48

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 2/20 0.48
CNR1 P21554 1/20 0.38
GAA P10253 2/20 0.37
CNR2 P34972 1/20 0.37
BTK Q06187 1/20 0.37
POLB P06746 1/20 0.37
SLC22A12 Q96S37 1/20 0.37
PTK2 Q05397 1/20 0.36
KLKB1 P03952 1/20 0.36
KCNH2 Q12809 2/20 0.36
RAF1 P04049 1/20 0.36
TP53 P04637 1/20 0.36
MEN1 O00255 1/20 0.35
ALDH1A1 P00352 1/20 0.35
KMT2A Q03164 1/20 0.35
MAPK14 Q16539 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
SCHEMBL2804934 1.00 BDKRB1 (0.48) BDKRB1CNR1GAACNR2BTK
SCHEMBL2808159 0.92 KCNH2 (0.43) BDKRB1GAACNR2POLBKCNH2
SCHEMBL186207 0.91 BDKRB1 (0.43) BDKRB1CNR1CNR2BTKPTK2
SCHEMBL2809673 0.91 BDKRB1 (0.43) BDKRB1CNR1CNR2BTKPTK2
SCHEMBL2806693 0.91 BDKRB1 (0.43) BDKRB1CNR1CNR2BTKPOLB
SCHEMBL186978 0.91 BDKRB1 (0.43) BDKRB1CNR1CNR2BTKPOLB
SCHEMBL2813652 0.90 KMT2A (0.42) BDKRB1GAABTKMEN1ALDH1A1
SCHEMBL2811689 0.89 BDKRB1 (0.45) BDKRB1CNR1PTK2ALDH1A1
SCHEMBL2811692 0.89 BDKRB1 (0.45) BDKRB1CNR1PTK2ALDH1A1
SCHEMBL2809237 0.89 GAA (0.44) GAACNR2POLBPTK2MEN1

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 289/4885CNR1 211/4885GAA 1561/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 BDKRB1 289/4885CNR1 211/4885GAA 1561/4885

“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.