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SCHEMBL883327

SCHEMBL883327

C=C[C@@H]1C[C@]1(NC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)C1(C)C)C(=O)NS(=O)(=O)C1(C)CC1

nearest known ligand 0.48

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 1/20 0.45
▸ CTSB P07858 1/20 0.44
▸ PPP3CB P16298 1/20 0.44
▸ CTSS P25774 1/20 0.37

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
SCHEMBL3478956 1.00 CYP3A4 (0.45) CYP3A4CTSBPPP3CBCTSS
SCHEMBL3479466 0.92 CTSS (0.40) CYP3A4CTSBPPP3CBCTSS
SCHEMBL10265547 0.91 CYP3A4 (0.38) CYP3A4CTSBPPP3CBCTSS
SCHEMBL883256 0.91 CYP3A4 (0.44) CYP3A4CTSBPPP3CBCTSS
SCHEMBL10266429 0.91 CYP3A4 (0.44) CYP3A4CTSBPPP3CBCTSS
SCHEMBL3478894 0.91 CYP3A4 (0.44) CYP3A4CTSBPPP3CBCTSS
SCHEMBL3478868 0.91 CYP3A4 (0.44) CYP3A4CTSBPPP3CBCTSS
SCHEMBL10273822 0.89 CYP3A4 (0.45) CYP3A4CTSBPPP3CB
SCHEMBL883369 0.89 CYP3A4 (0.45) CYP3A4CTSBPPP3CB
SCHEMBL10273148 0.85 CYP3A4 (0.39) CYP3A4CTSBPPP3CBCTSS

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-2012040242-A1 SUBSTITUTED PROLINE INHIBITORS OF HEPATITIS C VIRUS REPLICATION INTERMUNE, INC. (US) 2012-03-29 — — WO disclosed