SCHEMBL12820561

SCHEMBL12820561

O=C1N[C@]2(C(=O)N[S+]([O-])C3CC3)C[C@H]2/C=C\CCCCC[C@H](NC(=O)C(F)(F)F)C(=O)N2CCC[C@@H]12

nearest known ligand 0.42

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ ADRB3 P13945 1/20 0.31
▸ ADRA2B P18089 1/20 0.31
▸ ADRA2C P18825 1/20 0.31
▸ XIAP P98170 1/20 0.30
▸ BIRC3 Q13489 1/20 0.30
▸ BIRC2 Q13490 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
SCHEMBL12820227 0.92 CCR2 (0.33) ADRB3ADRA2BADRA2CXIAPBIRC3
SCHEMBL12819722 0.90 XIAP (0.33) ADRB3ADRA2BADRA2CXIAPBIRC3
SCHEMBL12820551 0.88 ADRB3 (0.31) ADRB3ADRA2BADRA2CXIAPBIRC3
SCHEMBL12819719 0.88 ADRB3 (0.31) ADRB3ADRA2BADRA2CXIAPBIRC3
SCHEMBL12820547 0.88 ADRB3 (0.40) ADRB3ADRA2BADRA2CXIAPBIRC3
SCHEMBL12820553 0.88 TERF2 (0.32) ADRB3ADRA2BADRA2CXIAPBIRC3
SCHEMBL12820552 0.86 ADRB3 (0.30) ADRB3ADRA2BADRA2C
SCHEMBL8237929 0.86 DPP4 (0.34) —
SCHEMBL8172602 0.82 ADRB3 (0.34) ADRB3ADRA2BADRA2CXIAPBIRC3
SCHEMBL13340502 0.81 FAP (0.32) —

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-2011034518-A1 HCV PROTEASE INHIBITORS TAIGEN BIOTECHNOLOGY CO., LTD. (TW) 2011-03-24 — — WO disclosed
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