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SCHEMBL6877299

SCHEMBL6877299

COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)CC5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(OC3CC3)nc2c1C

nearest known ligand 0.56

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ ADRB3 P13945 1/20 0.56
▸ ADRA2B P18089 1/20 0.56
▸ ADRA2C P18825 1/20 0.56
▸ CYP3A4 P08684 2/20 0.52
▸ CTSS P25774 1/20 0.45
▸ CTSB P07858 1/20 0.39
▸ PDE4B Q07343 2/20 0.32

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
SCHEMBL16508689 1.00 ADRB3 (0.56) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL6880425 0.99 ADRB3 (0.56) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL6876461 0.99 ADRB3 (0.56) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL6877886 0.96 ADRB3 (0.55) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL6880412 0.96 ADRB3 (0.55) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL6875218 0.95 ADRB3 (0.57) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL10060798 0.95 ADRB3 (0.57) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL10060799 0.94 CYP3A4 (0.54) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL6878001 0.94 CYP3A4 (0.54) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL2624141 0.93 ADRB3 (0.58) 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-2011063502-A1 HEPATITIS C INHIBITOR COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-06-03 — — WO disclosed
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