Sugi Predict

Sugi Predict / Compounds / SCHEMBL20005548

SCHEMBL20005548

SCHEMBL20005548

C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OC2CCC(F)(F)C21

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ BACE1 P56817 20/20 1.00
▸ BACE2 Q9Y5Z0 4/20 0.68
▸ CYP2D6 P10635 2/20 0.67
▸ PSEN1 P49768 1/20 0.64
▸ PSEN2 P49810 1/20 0.64
▸ APH1B Q8WW43 1/20 0.64
▸ NCSTN Q92542 1/20 0.64
▸ APH1A Q96BI3 1/20 0.64
▸ PSENEN Q9NZ42 1/20 0.64
▸ KCNH2 Q12809 1/20 0.63

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
SCHEMBL16709923 1.00 BACE1 (1.00) BACE1BACE2CYP2D6PSEN1PSEN2
SCHEMBL16709925 0.95 BACE1 (1.00) BACE1BACE2CYP2D6KCNH2
SCHEMBL16709921 0.91 BACE1 (0.83) BACE1BACE2CYP2D6
SCHEMBL16709928 0.90 BACE1 (0.81) BACE1BACE2
SCHEMBL20005337 0.89 BACE1 (0.80) BACE1BACE2CYP2D6
SCHEMBL22990839 0.86 BACE1 (0.79) BACE1BACE2CYP2D6
SCHEMBL17815343 0.86 BACE1 (0.79) BACE1BACE2CYP2D6
SCHEMBL17815361 0.86 BACE1 (0.79) BACE1BACE2CYP2D6
SCHEMBL14788018 0.85 BACE1 (1.00) BACE1BACE2CYP2D6
SCHEMBL16709924 0.85 BACE1 (0.74) BACE1BACE2CYP2D6

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-2864324-B1 DIFLUORO-HEXAHYDRO-CYCLOPENTAOXAZINYLS AND DIFLUORO-HEXAHYDRO-BENZOOXAZINYLS AS BACE1 INHIBITORS HOFFMANN LA ROCHE (CH) 2018-03-28 — — EP disclosed