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SCHEMBL13637307

SCHEMBL13637307

C=Cc1coc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@H]4/C=C\CCCCC[C@H](Nc4cccc(C(F)(F)F)c4)C(=O)N3C2)n1

nearest known ligand 0.42

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ ADRB3 P13945 1/20 0.42
▸ ADRA2B P18089 1/20 0.42
▸ ADRA2C P18825 1/20 0.42
▸ CYP3A4 P08684 2/20 0.33
▸ CTSB P07858 1/20 0.32
▸ GRIN2B Q13224 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
SCHEMBL13637308 0.92 ADRB3 (0.36) ADRB3ADRA2BADRA2CCYP3A4CTSB
SCHEMBL7875547 0.88 ADRB3 (0.42) ADRB3ADRA2BADRA2CCYP3A4CTSB
SCHEMBL7874170 0.84 ADRB3 (0.43) ADRB3ADRA2BADRA2CCYP3A4CTSB
SCHEMBL7868914 0.84 ADRB3 (0.44) ADRB3ADRA2BADRA2CCYP3A4CTSB
SCHEMBL7875219 0.83 ADRB3 (0.43) ADRB3ADRA2BADRA2CCYP3A4CTSB
SCHEMBL7866634 0.82 ADRB3 (0.42) ADRB3ADRA2BADRA2CCYP3A4CTSB
SCHEMBL7865805 0.82 ADRB3 (0.42) ADRB3ADRA2BADRA2CCYP3A4CTSB
SCHEMBL7869839 0.82 ADRB3 (0.44) ADRB3ADRA2BADRA2CCYP3A4CTSB
SCHEMBL7874145 0.81 ADRB3 (0.42) ADRB3ADRA2BADRA2CCYP3A4CTSB
SCHEMBL7874085 0.81 ADRB3 (0.46) ADRB3ADRA2BADRA2CCYP3A4CTSB

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
WO-2009142842-A2 NOVEL MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS REPLICATION INTERMUNE, INC. (US) 2009-11-26 — — WO disclosed
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