SCHEMBL9129797

SCHEMBL9129797

O=C1COc2ccc(CC(=O)N3CCc4ccccc4C3CN3CC[C@H](O)C3)cc2N1

nearest known ligand 0.52

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
OPRK1 P41145 7/20 0.52
OPRD1 P41143 3/20 0.51
PARP1 P09874 3/20 0.47
CXCR3 P49682 1/20 0.42
DRD2 P14416 5/20 0.42
DRD4 P21917 4/20 0.42
DRD3 P35462 1/20 0.42
HTR1A P08908 1/20 0.42
HTR2A P28223 1/20 0.42

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
SCHEMBL9130335 0.89 OPRD1 (0.64) OPRK1OPRD1PARP1DRD2DRD4
SCHEMBL9128047 0.83 PARP1 (0.47) OPRK1PARP1CXCR3DRD2DRD4
SCHEMBL9130569 0.81 OPRK1 (0.56) OPRK1OPRD1
SCHEMBL9127858 0.80 OPRK1 (0.53) OPRK1OPRD1
Hydrochloric Acid SCHEMBL8788611 0.80 OPRD1 (0.76) OPRK1OPRD1
SCHEMBL9127987 0.78 OPRK1 (0.53) OPRK1OPRD1
SCHEMBL16412574 0.72 PARP1 (0.50) OPRK1OPRD1PARP1DRD2DRD4
SCHEMBL16419209 0.72 PARP1 (0.50) OPRK1OPRD1PARP1DRD2DRD4
SCHEMBL9130785 0.71 PARP1 (0.46) OPRK1PARP1CXCR3DRD2DRD4
SCHEMBL8717277 0.71 ALDH1A1 (0.45) OPRK1OPRD1

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
US-5472961-A Acetamides MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 1995-12-05 US disclosed
EP-0670318-A2 Acetamides with analgesic and neuroprotective activity MERCK PATENT GmbH (DE) 1995-09-06 EP disclosed