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SCHEMBL8282601

SCHEMBL8282601

CCOc1cc(O[C@@H]2C[C@H]3C(=O)NC4(C(=O)NS(C)(=O)=O)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC4CCCC4)C(=O)N3C2)c2ccc(OC)c(Br)c2n1

nearest known ligand 0.58

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ ADRB3 P13945 1/20 0.58
▸ ADRA2B P18089 1/20 0.58
▸ ADRA2C P18825 1/20 0.58
▸ CYP3A4 P08684 2/20 0.43
▸ CTSS P25774 1/20 0.41
▸ CTSB P07858 2/20 0.39
▸ PPP3CB P16298 1/20 0.34

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
SCHEMBL13248834 1.00 ADRB3 (0.58) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL8281590 0.93 ADRB3 (0.65) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL13248835 0.93 ADRB3 (0.65) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL13248838 0.92 ADRB3 (0.53) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL13248843 0.89 ADRB3 (0.62) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL16508771 0.89 CYP3A4 (0.54) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL6879075 0.89 CYP3A4 (0.54) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL8282596 0.88 ADRB3 (0.57) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL6877593 0.87 CYP3A4 (0.48) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL16495610 0.87 CYP3A4 (0.48) ADRB3ADRA2BADRA2CCYP3A4CTSS

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-2005070955-A1 MACROCYCLIC PEPTIDES ACTIVE AGAINST THE HEPATITIS C VIRUS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-08-04 — — WO disclosed
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