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Sugi Predict / Compounds / SCHEMBL692952

SCHEMBL692952

SCHEMBL692952

COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cnc(-c3ccc(-c4[nH]c([C@@H]5CCCN5C(O)[C@@H](C)C5CC5)nc4C(F)(F)F)cc3)nc2)[nH]1)C1CC1

nearest known ligand 0.52

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 7/20 0.52
▸ CYP2C9 P11712 5/20 0.52
▸ CYP1A2 P05177 3/20 0.52
▸ CYP2D6 P10635 2/20 0.52
▸ NR1I2 O75469 2/20 0.50
▸ KCNH2 Q12809 2/20 0.50
▸ ABCB11 O95342 1/20 0.50
▸ OPRK1 P41145 1/20 0.50
▸ HPGDS O60760 4/20 0.36
▸ PRCP P42785 1/20 0.35

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
SCHEMBL15482034 0.93 CYP3A4 (0.57) CYP3A4CYP2C9CYP1A2CYP2D6NR1I2
SCHEMBL12159744 0.93 CYP3A4 (0.57) CYP3A4CYP2C9CYP1A2CYP2D6NR1I2
SCHEMBL19548075 0.90 CYP3A4 (0.55) CYP3A4CYP2C9CYP1A2CYP2D6NR1I2
SCHEMBL2964285 0.90 CYP3A4 (0.55) CYP3A4CYP2C9CYP1A2CYP2D6NR1I2
SCHEMBL13747771 0.90 CYP3A4 (0.55) CYP3A4CYP2C9CYP1A2CYP2D6NR1I2
SCHEMBL19548076 0.90 CYP3A4 (0.55) CYP3A4CYP2C9CYP1A2CYP2D6NR1I2
SCHEMBL692356 0.89 CYP3A4 (0.56) CYP3A4CYP2C9CYP1A2CYP2D6NR1I2
SCHEMBL692951 0.89 CYP3A4 (0.53) CYP3A4CYP2C9CYP1A2CYP2D6NR1I2
SCHEMBL12159738 0.87 CYP3A4 (0.65) CYP3A4CYP2C9CYP1A2CYP2D6NR1I2
SCHEMBL12159745 0.87 CYP3A4 (0.60) CYP3A4CYP2C9CYP1A2CYP2D6NR1I2

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
EP-2049116-B1 HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2012-02-29 — — EP claimed