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SCHEMBL8335918

SCHEMBL8335918

COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(C)(=O)=O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1

nearest known ligand 0.68

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ ADRB3 P13945 1/20 0.66
▸ ADRA2B P18089 1/20 0.66
▸ ADRA2C P18825 1/20 0.66
▸ CTSB P07858 2/20 0.49
▸ CTSS P25774 1/20 0.43
▸ CYP3A4 P08684 2/20 0.38
▸ PPP3CB P16298 1/20 0.35
▸ ABCC1 P33527 1/20 0.31
▸ ABCC2 Q92887 1/20 0.31
▸ ABCG2 Q9UNQ0 1/20 0.31

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
SCHEMBL8336599 1.00 ADRB3 (0.66) ADRB3ADRA2BADRA2CCTSBCTSS
SCHEMBL8339445 0.96 ADRB3 (0.65) ADRB3ADRA2BADRA2CCTSBCTSS
SCHEMBL13915592 0.96 ADRB3 (0.65) ADRB3ADRA2BADRA2CCTSBCTSS
SCHEMBL8337616 0.94 ADRB3 (0.65) ADRB3ADRA2BADRA2CCTSBCTSS
SCHEMBL8344579 0.94 ADRB3 (0.65) ADRB3ADRA2BADRA2CCTSBCTSS
SCHEMBL8335934 0.94 ADRB3 (0.65) ADRB3ADRA2BADRA2CCTSBCTSS
SCHEMBL13915576 0.94 ADRB3 (0.70) ADRB3ADRA2BADRA2CCTSBCTSS
SCHEMBL12154816 0.94 ADRB3 (0.69) ADRB3ADRA2BADRA2CCTSBCTSS
Ciluprevir SCHEMBL16438974 0.94 ADRB3 (0.75) ADRB3ADRA2BADRA2CCTSBCTSS
Ciluprevir SCHEMBL2524642 0.94 ADRB3 (0.75) ADRB3ADRA2BADRA2CCTSBCTSS

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7504378-B2 Macrocyclic peptides active against the hepatitis C virus BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-03-17 — — US disclosed
US-7504378-B2 Macrocyclic peptides active against the hepatitis C virus BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-03-17 — — US disclosed
WO-2004039833-A1 COMPOSITION FOR THE TREATMENT OF INFECTION BY FLAVIVIRIDAE VIRUSES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2004-05-13 — — WO disclosed
WO-2004037855-A1 MACROCYCLIC PEPTIDES ACTIVE AGAINST THE HEPATITIS C VIRUS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2004-05-06 — — WO disclosed
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