SCHEMBL14865394

SCHEMBL14865394

Nc1cncc(C(=O)N[C@@]2(C(=O)NCc3ncc(Nc4ccc(F)cc4C(F)(F)F)cc3N)CCOC2)c1

nearest known ligand 0.35

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
OPRL1 P41146 3/20 0.35
BDKRB1 P46663 2/20 0.34
CNR2 P34972 3/20 0.33
RIPK1 Q13546 1/20 0.31
HDAC1 Q13547 2/20 0.31
HDAC3 O15379 1/20 0.31
HDAC2 Q92769 1/20 0.31
HDAC6 Q9UBN7 1/20 0.31
P2RX7 Q99572 2/20 0.30
MAPK3 P27361 1/20 0.30
MAPK1 P28482 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 0.94 BDKRB1 (0.35) OPRL1BDKRB1CNR2RIPK1HDAC1
SCHEMBL2811472 0.94 BDKRB1 (0.35) OPRL1BDKRB1CNR2RIPK1HDAC1
Hydrochloric Acid SCHEMBL2806804 0.94 BDKRB1 (0.35) OPRL1BDKRB1CNR2HDAC1HDAC3
Hydrochloric Acid SCHEMBL2806801 0.94 BDKRB1 (0.35) OPRL1BDKRB1CNR2HDAC1HDAC3
SCHEMBL2807036 0.93 BDKRB1 (0.36) OPRL1BDKRB1CNR2MAPK3
SCHEMBL185952 0.93 BDKRB1 (0.36) OPRL1BDKRB1CNR2MAPK3
SCHEMBL185964 0.93 BDKRB1 (0.36) OPRL1BDKRB1CNR2RIPK1MAPK3
SCHEMBL2809999 0.93 BDKRB1 (0.36) OPRL1BDKRB1CNR2RIPK1MAPK3
SCHEMBL13128639 0.90 BDKRB1 (0.40) OPRL1BDKRB1CNR2HDAC1HDAC3
SCHEMBL2808175 0.89 BDKRB1 (0.36) OPRL1BDKRB1CNR2RIPK1HDAC1

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 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2401256-B1 Compounds as bradykinin B1 antagonists BOEHRINGER INGELHEIM INT (DE) 2013-04-17 EP disclosed