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SCHEMBL16449306

SCHEMBL16449306

CC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@H](NC(=O)c2ccon2)C(=O)N2C[C@H](Oc4nc5cc(OC(F)(F)F)ccc5c5ccccc45)C[C@H]2C(=O)N3)CC1

nearest known ligand 0.46

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 2/20 0.46
▸ CTSB P07858 1/20 0.39
▸ ADRB3 P13945 1/20 0.37
▸ ADRA2B P18089 1/20 0.37
▸ ADRA2C P18825 1/20 0.37
▸ 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
SCHEMBL13975790 0.97 CYP3A4 (0.45) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL16449339 0.95 CYP3A4 (0.46) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL13975155 0.95 CYP3A4 (0.46) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL13975612 0.94 CYP3A4 (0.46) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL16449353 0.94 CYP3A4 (0.46) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL13975127 0.93 CYP3A4 (0.46) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL13975175 0.91 CYP3A4 (0.45) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL13976016 0.90 CYP3A4 (0.46) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL13975173 0.90 CYP3A4 (0.44) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL13975131 0.90 CYP3A4 (0.44) 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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