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SCHEMBL6844902

SCHEMBL6844902

Cc1c(C=O)ccc2c(O[C@H]3CC[C@H]4C(=O)N(C)CCCC/C=C\[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)[C@@H]4C3)cc(-c3nc(C(F)(F)F)cs3)nc12

nearest known ligand 0.60

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CTSS P25774 1/20 0.60
▸ CTSB P07858 1/20 0.49
▸ ADRB3 P13945 1/20 0.36
▸ ADRA2B P18089 1/20 0.36
▸ ADRA2C P18825 1/20 0.36
▸ CYP3A4 P08684 2/20 0.35

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
SCHEMBL6844934 0.93 CTSS (0.69) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL11929370 0.90 CTSS (0.62) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL11929845 0.86 CTSS (0.50) CTSSCTSBCYP3A4
SCHEMBL11929866 0.86 CTSS (0.50) CTSSCTSBCYP3A4
SCHEMBL11929769 0.85 CTSS (0.82) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL11929775 0.85 CTSS (0.50) CTSSCTSBCYP3A4
SCHEMBL1925451 0.85 CTSS (0.69) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL6844969 0.85 CTSS (0.69) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL25524204 0.84 CTSS (0.53) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL22730085 0.83 CTSS (0.59) CTSSCTSBADRB3ADRA2BADRA2C

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-2011017389-A1 MACROCYCLIC SERINE PROTEASE INHIBITORS USEFUL AGAINST VIRAL INFECTIONS, PARTICULARLY HCV IDENIX PHARMACEUTICALS, INC. (US) 2011-02-10 — — WO disclosed
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