SCHEMBL2805619

SCHEMBL2805619

O=C(N[C@@]1(C(=O)NCc2ccc(Nc3ccc(Cl)cc3C(F)(F)F)cc2)CCOC1)c1cncnc1

nearest known ligand 0.40

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 4/20 0.40
CNR2 P34972 9/20 0.39
CYP1A2 P05177 1/20 0.38
CYP2D6 P10635 1/20 0.38
CYP2C19 P33261 1/20 0.38
RAB9A P51151 1/20 0.38
PTK2 Q05397 1/20 0.35
WDR91 A4D1P6 1/20 0.34
KDM4E B2RXH2 1/20 0.34
TP53 P04637 2/20 0.34
POLB P06746 1/20 0.34
MAPT P10636 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
SCHEMBL2813417 0.91 BDKRB1 (0.41) BDKRB1CNR2PTK2
SCHEMBL2805953 0.91 BDKRB1 (0.40) BDKRB1CNR2CYP1A2CYP2D6CYP2C19
SCHEMBL185909 0.91 BDKRB1 (0.40) BDKRB1CNR2CYP1A2CYP2D6CYP2C19
SCHEMBL2805925 0.91 CNR2 (0.37) BDKRB1CNR2CYP1A2CYP2D6CYP2C19
SCHEMBL2809554 0.91 CNR2 (0.40) BDKRB1CNR2CYP1A2CYP2D6CYP2C19
SCHEMBL186053 0.90 CNR2 (0.34) BDKRB1CNR2CYP1A2CYP2D6CYP2C19
SCHEMBL2805933 0.89 PTK2 (0.42) BDKRB1CNR2CYP1A2CYP2D6CYP2C19
SCHEMBL2806693 0.89 BDKRB1 (0.43) BDKRB1CNR2CYP1A2CYP2D6CYP2C19
SCHEMBL186978 0.89 BDKRB1 (0.43) BDKRB1CNR2CYP1A2CYP2D6CYP2C19
SCHEMBL2808148 0.89 BDKRB1 (0.40) BDKRB1CNR2CYP1A2CYP2D6CYP2C19

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
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

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 289/4885CNR2 882/4885CYP1A2 892/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 BDKRB1 289/4885CNR2 882/4885CYP1A2 892/4885

“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.