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SCHEMBL16449309

SCHEMBL16449309

Cn1ccc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5cc(OC(F)(F)F)ccc5c5ccc(F)cc45)CN3C2=O)n1

nearest known ligand 0.45

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 2/20 0.45
▸ CTSB P07858 1/20 0.38
▸ ADRB3 P13945 1/20 0.38
▸ ADRA2B P18089 1/20 0.38
▸ ADRA2C P18825 1/20 0.38
▸ CTSS P25774 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
SCHEMBL13975615 0.98 CYP3A4 (0.45) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL16449343 0.96 CYP3A4 (0.45) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL13975614 0.94 CYP3A4 (0.44) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL16449352 0.93 CYP3A4 (0.46) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL16449327 0.93 CYP3A4 (0.46) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL13976006 0.92 CYP3A4 (0.45) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL13975617 0.92 CYP3A4 (0.44) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL13975607 0.92 CYP3A4 (0.44) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL13976007 0.92 CYP3A4 (0.45) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL16449330 0.92 CYP3A4 (0.45) CYP3A4CTSBADRB3ADRA2BADRA2C

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
US-8951964-B2 Phenanthridine macrocyclic hepatitis C serine protease inhibitors ABBVIE INC. (US) 2015-02-10 — — US disclosed
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