Sugi Predict

Sugi Predict / Compounds / SCHEMBL8287299

SCHEMBL8287299

SCHEMBL8287299

C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1(Cc2ccccc2)CC1

nearest known ligand 0.79

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 2/20 0.79
▸ CTSB P07858 1/20 0.42
▸ PPP3CB P16298 1/20 0.42

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
SCHEMBL5969701 1.00 CYP3A4 (0.79) CYP3A4CTSBPPP3CB
SCHEMBL5969781 0.93 CYP3A4 (0.81) CYP3A4CTSBPPP3CB
SCHEMBL5969656 0.93 CYP3A4 (0.83) CYP3A4CTSBPPP3CB
SCHEMBL8285634 0.93 CYP3A4 (0.68) CYP3A4
SCHEMBL8290294 0.93 CYP3A4 (0.68) CYP3A4
SCHEMBL5969691 0.91 CYP3A4 (0.85) CYP3A4CTSBPPP3CB
SCHEMBL16470952 0.91 CYP3A4 (0.85) CYP3A4CTSBPPP3CB
SCHEMBL5969744 0.91 CYP3A4 (0.84) CYP3A4CTSBPPP3CB
SCHEMBL14350367 0.91 CYP3A4 (0.84) CYP3A4
SCHEMBL23633748 0.88 CYP3A4 (1.00) CYP3A4

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-2005051410-A9 HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2005-07-28 — — WO disclosed