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SCHEMBL1941990

SCHEMBL1941990

COc1ccc2c(O[C@@H]3CC4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)NC(C)(C)C)C(=O)N4C3)cc(-c3ccccc3)nc2c1

nearest known ligand 0.67

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ CTSB P07858 1/20 0.67
▸ ADRB3 P13945 1/20 0.48
▸ ADRA2B P18089 1/20 0.48
▸ ADRA2C P18825 1/20 0.48
▸ CTSS P25774 1/20 0.45
▸ CYP3A4 P08684 3/20 0.40
▸ KDM4E B2RXH2 1/20 0.30
▸ ALDH1A1 P00352 1/20 0.30
▸ SMN1; SMN2 Q16637 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
SCHEMBL7874841 0.93 CTSB (0.67) CTSBADRB3ADRA2BADRA2CCTSS
SCHEMBL7879173 0.93 CTSB (0.67) CTSBADRB3ADRA2BADRA2CCTSS
SCHEMBL16927441 0.92 CTSB (0.66) CTSBADRB3ADRA2BADRA2CCTSS
SCHEMBL13291542 0.92 CTSB (0.66) CTSBADRB3ADRA2BADRA2CCTSS
SCHEMBL7874507 0.91 CTSB (0.70) CTSBADRB3ADRA2BADRA2CCTSS
SCHEMBL7869612 0.90 CTSB (0.69) CTSBADRB3ADRA2BADRA2CCTSS
SCHEMBL7874995 0.90 CTSB (0.69) CTSBADRB3ADRA2BADRA2CCTSS
SCHEMBL15641021 0.89 CTSB (0.69) CTSBADRB3ADRA2BADRA2CCTSS
SCHEMBL15641017 0.89 CTSB (0.69) CTSBADRB3ADRA2BADRA2CCTSS
SCHEMBL13291546 0.89 CTSB (0.70) CTSBADRB3ADRA2BADRA2CCTSS

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
EP-1455809-B1 INHIBITORS OF HEPATITIS C VIRUS BRISTOL MYERS SQUIBB CO (US) 2011-06-15 — — EP disclosed
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