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SCHEMBL12629383

SCHEMBL12629383

COc1c(F)ccc2c(O[C@@H]3CC4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(OC(C)C)nc12

nearest known ligand 0.54

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ ADRB3 P13945 1/20 0.49
▸ ADRA2B P18089 1/20 0.49
▸ ADRA2C P18825 1/20 0.49
▸ CTSS P25774 1/20 0.45
▸ CYP3A4 P08684 3/20 0.45
▸ CTSB P07858 1/20 0.43
▸ ELANE P08246 1/20 0.31
▸ KCNH2 Q12809 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
SCHEMBL10061551 1.00 ADRB3 (0.49) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL10060865 0.93 CYP3A4 (0.52) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL6878699 0.93 CYP3A4 (0.52) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL10060801 0.92 ADRB3 (0.58) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL6874986 0.92 ADRB3 (0.58) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL6875355 0.92 ADRB3 (0.52) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL16508725 0.92 ADRB3 (0.52) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL12629385 0.91 CTSS (0.47) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL864769 0.90 ADRB3 (0.46) ADRB3ADRA2BADRA2CCTSSCYP3A4
SCHEMBL864770 0.90 ADRB3 (0.46) 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-2011063501-A1 HEPATITIS C INHIBITOR COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-06-03 — — WO disclosed
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