Sugi Predict

Sugi Predict / Compounds / SCHEMBL19861712

SCHEMBL19861712

SCHEMBL19861712

CC(C)COC(=O)CC(NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1

nearest known ligand 0.86

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 20/20 0.86
▸ CYP2D6 P10635 7/20 0.83
▸ CYP2C9 P11712 5/20 0.78
▸ CYP2C19 P33261 3/20 0.78
▸ CYP1A2 P05177 2/20 0.78

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
SCHEMBL18532002 1.00 CYP3A4 (0.86) CYP3A4CYP2D6CYP2C9CYP2C19CYP1A2
SCHEMBL18531959 1.00 CYP3A4 (0.86) CYP3A4CYP2D6CYP2C9CYP2C19CYP1A2
SCHEMBL18715764 0.97 CYP3A4 (0.81) CYP3A4CYP2D6CYP2C9CYP2C19CYP1A2
SCHEMBL18893296 0.95 CYP3A4 (0.84) CYP3A4CYP2D6CYP2C9CYP2C19CYP1A2
SCHEMBL2736055 0.93 CYP3A4 (1.00) CYP3A4CYP2D6CYP2C9CYP2C19CYP1A2
SCHEMBL2736244 0.93 CYP3A4 (1.00) CYP3A4CYP2D6CYP2C9CYP2C19CYP1A2
SCHEMBL18893295 0.93 CYP3A4 (1.00) CYP3A4CYP2D6CYP2C9CYP2C19CYP1A2
SCHEMBL18531981 0.92 CYP3A4 (0.91) CYP3A4CYP2D6CYP2C9CYP2C19CYP1A2
SCHEMBL18532066 0.92 CYP3A4 (0.91) CYP3A4CYP2D6CYP2C9CYP2C19CYP1A2
SCHEMBL15241311 0.92 CYP3A4 (0.91) CYP3A4CYP2D6CYP2C9CYP2C19CYP1A2

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
US-9891239-B2 Modulators of pharmacokinetic properties of therapeutics GILEAD SCIENCES, INC. (US) 2018-02-13 — — US disclosed