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SCHEMBL8249196

SCHEMBL8249196

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

nearest known ligand 0.60

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ ADRB3 P13945 1/20 0.60
▸ ADRA2B P18089 1/20 0.60
▸ ADRA2C P18825 1/20 0.60
▸ CTSB P07858 2/20 0.47
▸ CTSS P25774 1/20 0.40
▸ PPP3CB P16298 1/20 0.34
▸ ABCC1 P33527 1/20 0.33
▸ ABCC2 Q92887 1/20 0.33
▸ ABCG2 Q9UNQ0 1/20 0.33
▸ CYP3A4 P08684 2/20 0.33

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
SCHEMBL2216387 1.00 ADRB3 (0.60) ADRB3ADRA2BADRA2CCTSBCTSS
SCHEMBL2216392 1.00 ADRB3 (0.60) ADRB3ADRA2BADRA2CCTSBCTSS
SCHEMBL2216399 1.00 ADRB3 (0.60) ADRB3ADRA2BADRA2CCTSBCTSS
SCHEMBL12018617 1.00 ADRB3 (0.60) ADRB3ADRA2BADRA2CCTSBCTSS
SCHEMBL12358253 0.93 ADRB3 (0.53) ADRB3ADRA2BADRA2CCTSBCTSS
SCHEMBL2242886 0.92 CTSB (0.58) ADRB3ADRA2BADRA2CCTSBCTSS
SCHEMBL2242905 0.92 CTSB (0.58) ADRB3ADRA2BADRA2CCTSBCTSS
SCHEMBL12018579 0.92 CTSB (0.58) ADRB3ADRA2BADRA2CCTSBCTSS
SCHEMBL2242894 0.92 CTSB (0.58) ADRB3ADRA2BADRA2CCTSBCTSS
SCHEMBL16315740 0.90 ADRB3 (0.68) 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 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2007014919-A1 MACROCYLIC INHIBITORS OF HEPATITIS C VIRUS TIBOTEC PHARMACEUTICALS LTD. (IE) 2007-02-08 — — WO disclosed
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