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Sugi Predict / Compounds / SCHEMBL8284936

SCHEMBL8284936

SCHEMBL8284936

COc1ccc2c(O[C@@H]3CC4C(=O)N[C@H](C(=O)O)CCC=CCCCCC[C@H](NC(=O)NC5(CS(=O)(=O)C(C)(C)C)CCCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1

nearest known ligand 0.56

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ ADRB3 P13945 1/20 0.46
▸ ADRA2B P18089 1/20 0.46
▸ ADRA2C P18825 1/20 0.46
▸ CTSB P07858 2/20 0.36
▸ PPP3CB P16298 1/20 0.35
▸ ABCC1 P33527 1/20 0.31
▸ ABCC2 Q92887 1/20 0.31
▸ ABCG2 Q9UNQ0 1/20 0.31
▸ CTSS P25774 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
SCHEMBL10227270 1.00 ADRB3 (0.46) ADRB3ADRA2BADRA2CCTSBPPP3CB
SCHEMBL14031129 1.00 ADRB3 (0.46) ADRB3ADRA2BADRA2CCTSBPPP3CB
SCHEMBL14049361 0.97 ADRB3 (0.46) ADRB3ADRA2BADRA2CCTSBPPP3CB
SCHEMBL14438724 0.96 ADRB3 (0.45) ADRB3ADRA2BADRA2CCTSBPPP3CB
SCHEMBL14453529 0.94 ADRB3 (0.45) ADRB3ADRA2BADRA2CCTSBPPP3CB
SCHEMBL16297890 0.90 ADRB3 (0.59) ADRB3ADRA2BADRA2CCTSBPPP3CB
SCHEMBL10227190 0.90 ADRB3 (0.59) ADRB3ADRA2BADRA2CCTSBPPP3CB
SCHEMBL10227347 0.88 ADRB3 (0.49) ADRB3ADRA2BADRA2CCTSBPPP3CB
SCHEMBL5155411 0.86 ADRB3 (0.58) ADRB3ADRA2BADRA2CCTSBPPP3CB
SCHEMBL5153095 0.86 ADRB3 (0.58) ADRB3ADRA2BADRA2CCTSBPPP3CB

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-2005051980-A1 DEPEPTIDIZED INHIBITORS OF HEPATITIS C VIRUS NS3 PROTEASE SCHERING CORPORATION (US) 2005-06-09 — — WO disclosed
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