SCHEMBL2811472

SCHEMBL2811472

Nc1cncc(C(=O)N[C@@]2(C(=O)NCc3ncc(Nc4ccc(F)cc4C(F)(F)F)cc3F)CCOC2)c1

nearest known ligand 0.35

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 2/20 0.35
OPRL1 P41146 3/20 0.35
CNR2 P34972 5/20 0.33
AURKA O14965 1/20 0.31
HDAC1 Q13547 3/20 0.31
HDAC3 O15379 2/20 0.31
HDAC2 Q92769 2/20 0.31
HDAC6 Q9UBN7 2/20 0.31
P2RX7 Q99572 2/20 0.30
MAPK3 P27361 1/20 0.30
MAPK1 P28482 1/20 0.30
CNR1 P21554 1/20 0.30
RIPK1 Q13546 1/20 0.30
GNRHR P30968 1/20 0.30

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
SCHEMBL2811476 1.00 BDKRB1 (0.35) BDKRB1OPRL1CNR2AURKAHDAC1
Hydrochloric Acid SCHEMBL2806804 0.99 BDKRB1 (0.35) BDKRB1OPRL1CNR2AURKAHDAC1
Hydrochloric Acid SCHEMBL2806801 0.99 BDKRB1 (0.35) BDKRB1OPRL1CNR2AURKAHDAC1
SCHEMBL14865394 0.94 OPRL1 (0.35) BDKRB1OPRL1CNR2HDAC1HDAC3
SCHEMBL2809396 0.94 BDKRB1 (0.37) BDKRB1CNR2CNR1GNRHR
SCHEMBL185648 0.94 BDKRB1 (0.37) BDKRB1CNR2CNR1GNRHR
SCHEMBL2807036 0.93 BDKRB1 (0.36) BDKRB1OPRL1CNR2MAPK3CNR1
SCHEMBL185952 0.93 BDKRB1 (0.36) BDKRB1OPRL1CNR2MAPK3CNR1
SCHEMBL2809999 0.93 BDKRB1 (0.36) BDKRB1OPRL1CNR2MAPK3MAPK1
SCHEMBL185964 0.93 BDKRB1 (0.36) BDKRB1OPRL1CNR2MAPK3MAPK1

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 7 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
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 289/4885OPRL1 334/4885CNR2 882/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 BDKRB1 289/4885OPRL1 334/4885CNR2 882/4885

“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.