Sugi Predict

Sugi Predict / Compounds / SCHEMBL309391

SCHEMBL309391

SCHEMBL309391

CC1(C)OCc2ccc(CN[C@H]3CS(=O)(=O)C[C@@H](Cc4cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c4)[C@@H]3O)cc21

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
▸ CTSD P07339 20/20 1.00
▸ BACE1 P56817 19/20 1.00
▸ CYP3A4 P08684 8/20 1.00

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
SCHEMBL309956 0.80 BACE1 (0.66) CTSDBACE1CYP3A4
SCHEMBL1908541 0.80 BACE1 (0.66) CTSDBACE1CYP3A4
SCHEMBL310036 0.69 BACE1 (0.53) CTSDBACE1CYP3A4
SCHEMBL310003 0.69 CTSD (1.00) CTSDBACE1CYP3A4
SCHEMBL1908510 0.67 CTSD (1.00) CTSDBACE1CYP3A4
SCHEMBL1908513 0.67 CTSD (1.00) CTSDBACE1CYP3A4
SCHEMBL310883 0.65 BACE1 (0.53) CTSDBACE1CYP3A4
Hydrochloric Acid SCHEMBL310822 0.65 BACE1 (0.52) CTSDBACE1CYP3A4
SCHEMBL310014 0.61 BACE1 (0.59) CTSDBACE1CYP3A4
Hydrochloric Acid SCHEMBL310862 0.60 BACE1 (0.76) CTSDBACE1CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8093406-B2 Cyclic sulfones with aminobenzyl substitution useful as BACE inhibitors NOVARTIS AG (CH) 2012-01-10 — — US claimed
US-8093406-B2 Cyclic sulfones with aminobenzyl substitution useful as BACE inhibitors NOVARTIS AG (CH) 2012-01-10 — — US disclosed
US-8093406-B2 Cyclic sulfones with aminobenzyl substitution useful as BACE inhibitors NOVARTIS AG (CH) 2012-01-10 — — US disclosed