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SCHEMBL6879001

SCHEMBL6879001

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)N(C)C)C(=O)N4C3)cc(OC(C)C)nc2c1Br

nearest known ligand 0.49

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ ADRB3 P13945 1/20 0.49
▸ ADRA2B P18089 1/20 0.49
▸ ADRA2C P18825 1/20 0.49
▸ CYP3A4 P08684 2/20 0.46
▸ CTSS P25774 1/20 0.41
▸ CTSB P07858 2/20 0.37
▸ PPP3CB P16298 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
SCHEMBL16496452 1.00 ADRB3 (0.49) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL16496453 1.00 ADRB3 (0.49) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL6875247 0.95 ADRB3 (0.55) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL6876793 0.95 ADRB3 (0.55) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL16496404 0.95 ADRB3 (0.55) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL6877593 0.94 CYP3A4 (0.48) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL16495610 0.94 CYP3A4 (0.48) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL16495510 0.92 ADRB3 (0.47) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL6878914 0.92 ADRB3 (0.47) ADRB3ADRA2BADRA2CCYP3A4CTSS
SCHEMBL16495509 0.92 ADRB3 (0.47) 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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