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SCHEMBL16449344

SCHEMBL16449344

O=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4c4cc(F)ccc34)CN2C1=O)c1ccns1

nearest known ligand 0.47

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CTSB P07858 1/20 0.43
▸ ADRB3 P13945 1/20 0.42
▸ ADRA2B P18089 1/20 0.42
▸ ADRA2C P18825 1/20 0.42
▸ CYP3A4 P08684 2/20 0.39
▸ CTSS P25774 1/20 0.38

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
SCHEMBL16449321 0.96 CTSB (0.42) CTSBADRB3ADRA2BADRA2CCYP3A4
SCHEMBL13975141 0.93 CYP3A4 (0.46) CTSBADRB3ADRA2BADRA2CCYP3A4
SCHEMBL13975781 0.92 ADRB3 (0.43) CTSBADRB3ADRA2BADRA2CCYP3A4
SCHEMBL13976014 0.92 CTSB (0.42) CTSBADRB3ADRA2BADRA2CCYP3A4
SCHEMBL16449310 0.91 CTSB (0.42) CTSBADRB3ADRA2BADRA2CCYP3A4
SCHEMBL13975177 0.91 CYP3A4 (0.46) CTSBADRB3ADRA2BADRA2CCYP3A4
SCHEMBL16449322 0.91 CTSB (0.42) CTSBADRB3ADRA2BADRA2CCYP3A4
SCHEMBL12481525 0.90 CTSB (0.46) CTSBADRB3ADRA2BADRA2CCYP3A4
SCHEMBL13835474 0.90 CTSB (0.46) CTSBADRB3ADRA2BADRA2CCYP3A4
SCHEMBL13975771 0.89 CYP3A4 (0.47) CTSBADRB3ADRA2BADRA2CCYP3A4

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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