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Sugi Predict / Compounds / SCHEMBL693794

SCHEMBL693794

SCHEMBL693794

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

nearest known ligand 0.51

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ HPGDS O60760 5/20 0.51
▸ PRCP P42785 7/20 0.46
▸ CYP3A4 P08684 4/20 0.43
▸ CYP2C9 P11712 3/20 0.43
▸ CYP1A2 P05177 2/20 0.43
▸ CYP2D6 P10635 1/20 0.43
▸ NR1I2 O75469 2/20 0.41
▸ ABCB11 O95342 1/20 0.41
▸ OPRK1 P41145 1/20 0.41
▸ KCNH2 Q12809 1/20 0.41
▸ UCHL1 P09936 1/20 0.36

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
SCHEMBL692399 0.96 HPGDS (0.54) HPGDSPRCPCYP3A4CYP2C9CYP1A2
SCHEMBL690398 0.93 HPGDS (0.53) HPGDSPRCPCYP3A4CYP2C9CYP1A2
SCHEMBL13560517 0.90 HPGDS (0.51) HPGDSPRCPCYP3A4CYP2C9CYP1A2
SCHEMBL1746980 0.90 CYP3A4 (0.52) HPGDSPRCPCYP3A4CYP2C9CYP1A2
SCHEMBL13635770 0.90 CYP3A4 (0.52) HPGDSPRCPCYP3A4CYP2C9CYP1A2
SCHEMBL691115 0.89 HPGDS (0.49) HPGDSPRCPCYP3A4CYP2C9CYP1A2
SCHEMBL3343500 0.87 CYP3A4 (0.49) HPGDSPRCPCYP3A4CYP2C9CYP1A2
SCHEMBL27989785 0.84 CYP3A4 (0.44) HPGDSPRCPCYP3A4CYP2C9CYP1A2
SCHEMBL19578303 0.82 HPGDS (0.45) HPGDSPRCPCYP3A4CYP2C9CYP1A2
SCHEMBL692400 0.82 HPGDS (0.47) HPGDSPRCPCYP3A4CYP2C9CYP1A2

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 disclosed