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Sugi Predict / Compounds / SCHEMBL9978667

SCHEMBL9978667

SCHEMBL9978667

C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1

nearest known ligand 0.53

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 2/20 0.53
▸ CTSS P25774 1/20 0.50
▸ CTSB P07858 1/20 0.46
▸ PPP3CB P16298 1/20 0.46

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
SCHEMBL9978951 1.00 CYP3A4 (0.53) CYP3A4CTSSCTSBPPP3CB
SCHEMBL7873605 0.93 CTSB (0.45) CYP3A4CTSSCTSBPPP3CB
SCHEMBL1688359 0.92 CTSB (0.45) CYP3A4CTSSCTSBPPP3CB
SCHEMBL13336990 0.91 CTSS (0.51) CYP3A4CTSSCTSBPPP3CB
SCHEMBL1688355 0.91 CTSB (0.53) CYP3A4CTSSCTSBPPP3CB
SCHEMBL9978730 0.91 CTSB (0.50) CYP3A4CTSSCTSBPPP3CB
SCHEMBL12571160 0.89 CTSS (0.47) CYP3A4CTSSCTSBPPP3CB
SCHEMBL3478943 0.89 CTSS (0.47) CYP3A4CTSSCTSBPPP3CB
SCHEMBL13336832 0.89 CYP3A4 (0.53) CYP3A4CTSSCTSBPPP3CB
SCHEMBL7936992 0.89 CTSB (0.48) CYP3A4CTSSCTSBPPP3CB

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-2011150190-A2 HCV INHIBITOR COMPOUNDS AND METHODS OF USE THEREOF ANACOR PHARMACEUTICALS, INC. (US) 2011-12-01 — — WO disclosed