Sugi Predict

Sugi Predict / Compounds / SCHEMBL4396882

SCHEMBL4396882

SCHEMBL4396882

O=C(O)N(Cc1ccccc1)CC(O)C(Cc1cncs1)N(Cc1ccccc1)C(=O)OCc1cncs1

nearest known ligand 0.46

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 17/20 0.46
▸ TDP1 Q9NUW8 1/20 0.43
▸ CYP2D6 P10635 2/20 0.42
▸ CYP2C9 P11712 1/20 0.42
▸ CYP2C19 P33261 1/20 0.42
▸ RAB9A P51151 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
SCHEMBL4244320 0.84 CYP3A4 (0.46) CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL4245414 0.83 CYP3A4 (0.45) CYP3A4TDP1RAB9A
SCHEMBL893483 0.81 TDP1 (0.50) CYP3A4TDP1CYP2D6CYP2C9CYP2C19
SCHEMBL893511 0.81 CYP3A4 (0.45) CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL893633 0.81 CYP3A4 (0.45) CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL4959397 0.79 CYP3A4 (0.56) CYP3A4
SCHEMBL4959571 0.79 CYP3A4 (0.56) CYP3A4
SCHEMBL4390521 0.79 CYP3A4 (0.56) CYP3A4
SCHEMBL9943656 0.78 CYP3A4 (0.67) CYP3A4
SCHEMBL4245411 0.78 CYP3A4 (0.46) CYP3A4TDP1CYP2D6CYP2C9CYP2C19

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2081917-A2 CYTOCHROME P450 OXIDASE INHIBITORS AND USES THEREOF Abbott Laboratories (US) 2009-07-29 — — EP disclosed
WO-2008027932-A2 CYTOCHROME P450 OXIDASE INHIBITORS AND USES THEREOF ABBOTT LABORATORIES (US) 2008-03-06 — — WO disclosed