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SCHEMBL13896342

SCHEMBL13896342

CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@H]2NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4cccc(C(F)(F)F)c4C3)CN2C1=O

nearest known ligand 0.36

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ SCN9A Q15858 2/20 0.32
▸ ADRB3 P13945 1/20 0.31
▸ ADRA2B P18089 1/20 0.31
▸ ADRA2C P18825 1/20 0.31
▸ DRD2 P14416 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
SCHEMBL8294160 0.90 DRD2 (0.35) ADRB3ADRA2BADRA2CDRD2
SCHEMBL12770115 0.88 DDB1 (0.34) SCN9AADRB3ADRA2BADRA2C
SCHEMBL3974187 0.87 ADRB3 (0.43) SCN9AADRB3ADRA2BADRA2C
SCHEMBL3974182 0.87 ADRB3 (0.43) SCN9AADRB3ADRA2BADRA2C
SCHEMBL3974185 0.87 ADRB3 (0.43) SCN9AADRB3ADRA2BADRA2C
SCHEMBL8165110 0.87 DDB1 (0.34) ADRB3ADRA2BADRA2C
SCHEMBL13886148 0.87 REN (0.33) ADRB3ADRA2BADRA2CDRD2
SCHEMBL8278256 0.87 REN (0.33) ADRB3ADRA2BADRA2CDRD2
SCHEMBL3968534 0.84 CYP3A4 (0.39) ADRB3ADRA2BADRA2C
SCHEMBL8277012 0.84 CYP3A4 (0.39) ADRB3ADRA2BADRA2C

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-1680137-B1 Macrocyclic carboxylic acid and acylsulfonamide compound as inhibitor of HCV replication HOFFMANN LA ROCHE (CH) 2012-11-21 — — EP disclosed
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