SCHEMBL3414217

SCHEMBL3414217

COC(=O)Cc1c([C@@H](N)Cc2ccccc2)n[nH]c(=O)c1-c1ccc(NC(=O)OC)cc1

nearest known ligand 0.39

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
F11 P03951 15/20 0.39
SMN1; SMN2 Q16637 2/20 0.38
NPC1 O15118 1/20 0.38
RAB9A P51151 1/20 0.38
KLKB1 P03952 1/20 0.36
PRSS1 P07477 1/20 0.36
PRSS2 P07478 1/20 0.36
PRSS3 P35030 1/20 0.36
ROCK2 O75116 1/20 0.36
ROCK1 Q13464 1/20 0.36
HPGD P15428 1/20 0.35
SLC7A5 Q01650 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
SCHEMBL3411795 0.94 SMN1; SMN2 (0.39) F11SMN1; SMN2NPC1RAB9AKLKB1
SCHEMBL479094 0.84 ALDH1A1 (0.42) F11SMN1; SMN2RAB9AHPGD
SCHEMBL478865 0.76 F11 (0.52) F11SMN1; SMN2NPC1RAB9AKLKB1
SCHEMBL479338 0.76 F11 (0.53) F11SMN1; SMN2NPC1RAB9AKLKB1
SCHEMBL479341 0.76 F11 (0.53) F11SMN1; SMN2NPC1RAB9AKLKB1
SCHEMBL17022187 0.69 F11 (0.51) F11SMN1; SMN2NPC1RAB9AKLKB1
SCHEMBL1197260 0.69 SMN1; SMN2 (0.44) F11SMN1; SMN2NPC1RAB9AKLKB1
SCHEMBL1197053 0.69 F11 (0.63) F11SMN1; SMN2NPC1RAB9AKLKB1
SCHEMBL3414032 0.69 PDE4A (0.42) F11SMN1; SMN2ROCK1HPGD
Hydrochloric Acid SCHEMBL29758967 0.68 F11 (0.50) F11SMN1; SMN2NPC1RAB9AKLKB1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2265601-A1 PYRIDAZINE DERIVATIVES AS FACTOR XIA INHIBITORS Bristol-Myers Squibb Company (US) 2010-12-29 EP disclosed
WO-2009114677-A1 PYRIDAZINE DERIVATIVES AS FACTOR XIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2009-09-17 WO disclosed