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SCHEMBL13896386

SCHEMBL13896386

NC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCOCC1)C(=O)N1C[C@H](OC(=O)N3CCc4ccccc4C3)C[C@H]1C(=O)N2

nearest known ligand 0.43

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ ADRB3 P13945 1/20 0.43
▸ ADRA2B P18089 1/20 0.43
▸ ADRA2C P18825 1/20 0.43
▸ POLB P06746 1/20 0.31
▸ BCL2 P10415 3/20 0.30
▸ ALDH1A1 P00352 1/20 0.30
▸ MAPT P10636 1/20 0.30
▸ TDP1 Q9NUW8 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
SCHEMBL8294162 0.96 ADRB3 (0.45) ADRB3ADRA2BADRA2CPOLBBCL2
SCHEMBL8279027 0.94 ADRB3 (0.48) ADRB3ADRA2BADRA2CPOLBBCL2
SCHEMBL3974750 0.94 ADRB3 (0.48) ADRB3ADRA2BADRA2CPOLBBCL2
SCHEMBL3974753 0.94 ADRB3 (0.48) ADRB3ADRA2BADRA2CPOLBBCL2
SCHEMBL8294158 0.94 ADRB3 (0.47) ADRB3ADRA2BADRA2CPOLBBCL2
SCHEMBL4212063 0.91 ADRB3 (0.46) ADRB3ADRA2BADRA2CPOLB
SCHEMBL4212067 0.91 ADRB3 (0.46) ADRB3ADRA2BADRA2CPOLB
SCHEMBL13610357 0.91 ADRB3 (0.46) ADRB3ADRA2BADRA2CPOLB
SCHEMBL8279038 0.91 ADRB3 (0.46) ADRB3ADRA2BADRA2CPOLB
SCHEMBL3969647 0.91 ADRB3 (0.46) ADRB3ADRA2BADRA2CPOLB

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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