SCHEMBL2805499

SCHEMBL2805499

COc1ncc(C(=O)N[C@@]2(C(=O)NCc3ccc(Nc4ccccc4C(F)(F)F)cc3)CCOC2)cn1

nearest known ligand 0.41

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 5/20 0.41
KCNH2 Q12809 1/20 0.38
SCN5A Q14524 1/20 0.38
SCN9A Q15858 1/20 0.38
CNR2 P34972 2/20 0.37
PTK2 Q05397 3/20 0.36
SCD O00767 3/20 0.36
BTK Q06187 1/20 0.35
GAA P10253 1/20 0.35
AURKA O14965 1/20 0.35
POLB P06746 1/20 0.35
JAK2 O60674 1/20 0.35
NTRK1 P04629 1/20 0.35
TYK2 P29597 1/20 0.35
KDR P35968 1/20 0.35
JAK3 P52333 1/20 0.35
PTK2B Q14289 1/20 0.35
NTRK3 Q16288 1/20 0.35
NTRK2 Q16620 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
SCHEMBL2809623 0.91 BDKRB1 (0.39) BDKRB1PTK2SCDAURKA
SCHEMBL2804848 0.90 BDKRB1 (0.38) BDKRB1PTK2SCDAURKA
SCHEMBL2809806 0.90 BDKRB1 (0.38) BDKRB1CNR2PTK2BTK
SCHEMBL2812065 0.90 HDAC3 (0.38) BDKRB1PTK2SCDAURKA
SCHEMBL2808148 0.89 BDKRB1 (0.40) BDKRB1CNR2PTK2POLB
SCHEMBL186660 0.89 CNR2 (0.36) BDKRB1CNR2PTK2BTKGAA
SCHEMBL2807536 0.88 MYC (0.39) BDKRB1PTK2SCDAURKA
SCHEMBL2807539 0.88 MYC (0.39) BDKRB1PTK2SCDAURKA
SCHEMBL2809237 0.88 GAA (0.44) CNR2PTK2GAAPOLB
SCHEMBL2806710 0.88 BDKRB1 (0.46) BDKRB1PTK2SCDAURKA

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 289/4885KCNH2 717/4885SCN5A 1085/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 BDKRB1 289/4885KCNH2 717/4885SCN5A 1085/4885

“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.