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SCHEMBL6876085

SCHEMBL6876085

CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)N[S+]([O-])C5CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)c4ccn(C)n4)C(=O)N3C2)c2ccc(OC)c(Br)c2n1

nearest known ligand 0.46

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ ADRB3 P13945 1/20 0.46
▸ ADRA2B P18089 1/20 0.46
▸ ADRA2C P18825 1/20 0.46
▸ CTSS P25774 1/20 0.36
▸ CYP3A4 P08684 2/20 0.36
▸ CTSB P07858 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
SCHEMBL6879231 0.91 ADRB3 (0.46) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL16496504 0.91 ADRB3 (0.46) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL16508690 0.86 CTSS (0.52) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL6880491 0.85 ADRB3 (0.51) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL16496442 0.85 ADRB3 (0.51) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL6879738 0.84 ADRB3 (0.53) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL16508781 0.84 ADRB3 (0.48) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL6875328 0.84 ADRB3 (0.48) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL6877258 0.84 ADRB3 (0.52) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL13248835 0.82 ADRB3 (0.65) ADRB3ADRA2BADRA2CCTSSCYP3A4

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-2011063502-A1 HEPATITIS C INHIBITOR COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-06-03 — — WO disclosed
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