SCHEMBL2809013

SCHEMBL2809013

Nc1cncc(C(=O)N[C@@]2(C(=O)NCc3ccc(Nc4ccccc4C(F)(F)F)cc3)CCOC2)c1

nearest known ligand 0.44

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 3/20 0.44
MYC P01106 1/20 0.35
MAX P61244 1/20 0.35
SCD O00767 5/20 0.34
CTDSP1 Q9GZU7 1/20 0.34
CNR2 P34972 1/20 0.34
KDM1A O60341 2/20 0.33
HDAC1 Q13547 2/20 0.33
ALOX5 P09917 1/20 0.33
EPHX2 P34913 1/20 0.33
AURKA O14965 1/20 0.33
MAPK11 Q15759 1/20 0.33
MAPK14 Q16539 1/20 0.33
MAPK9 P45984 1/20 0.33
MAPK10 P53779 1/20 0.33
PTK2 Q05397 1/20 0.33

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
SCHEMBL2809017 1.00 BDKRB1 (0.44) BDKRB1MYCMAXSCDCTDSP1
SCHEMBL186315 0.94 BDKRB1 (0.45) BDKRB1MYCMAXSCDCNR2
SCHEMBL2811689 0.91 BDKRB1 (0.45) BDKRB1MYCMAXSCDCTDSP1
SCHEMBL2811692 0.91 BDKRB1 (0.45) BDKRB1MYCMAXSCDCTDSP1
SCHEMBL13128639 0.91 BDKRB1 (0.40) BDKRB1CNR2KDM1AHDAC1MAPK11
SCHEMBL185861 0.90 BDKRB1 (0.37) BDKRB1MYCMAXCTDSP1HDAC1
SCHEMBL2805953 0.90 BDKRB1 (0.40) BDKRB1CNR2PTK2
SCHEMBL185909 0.90 BDKRB1 (0.40) BDKRB1CNR2PTK2
SCHEMBL2806710 0.90 BDKRB1 (0.46) BDKRB1MYCMAXSCDCTDSP1
SCHEMBL2804932 0.89 BDKRB1 (0.48) BDKRB1CNR2MAPK14PTK2

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 289/4885MYC 4605/4885MAX 3525/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 BDKRB1 289/4885MYC 4605/4885MAX 3525/4885

“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.