Sugi Predict

Sugi Predict / Compounds / SCHEMBL1975937

SCHEMBL1975937

SCHEMBL1975937

C[C@@](N)(c1cc([N+](=O)[O-])cc(F)c1F)C(F)(F)CO

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HTT P42858 5/20 0.43
▸ MEN1 O00255 4/20 0.43
▸ KMT2A Q03164 4/20 0.43
▸ L3MBTL1 Q9Y468 2/20 0.43
▸ SMN1; SMN2 Q16637 2/20 0.43
▸ GALR3 O60755 1/20 0.43
▸ ALDH1A1 P00352 6/20 0.35
▸ POLB P06746 2/20 0.34
▸ GAA P10253 1/20 0.34
▸ THRB P10828 1/20 0.34
▸ PDE7A Q13946 1/20 0.33
▸ LMNA P02545 1/20 0.33
▸ PDK1 Q15118 1/20 0.32
▸ PDK2 Q15119 1/20 0.32
▸ PDK3 Q15120 1/20 0.32
▸ PDK4 Q16654 1/20 0.32
▸ CYP3A4 P08684 1/20 0.32
▸ MAPT P10636 3/20 0.32
▸ TSHR P16473 1/20 0.32
▸ HIF1A Q16665 2/20 0.31

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
SCHEMBL1975940 1.00 HTT (0.43) HTTMEN1KMT2AL3MBTL1SMN1; SMN2
SCHEMBL1975721 0.83 ALDH1A1 (0.45) HTTMEN1KMT2AL3MBTL1SMN1; SMN2
SCHEMBL1975723 0.83 ALDH1A1 (0.45) HTTMEN1KMT2AL3MBTL1SMN1; SMN2
SCHEMBL1974309 0.78 HTT (0.36) HTTMEN1KMT2AL3MBTL1SMN1; SMN2
SCHEMBL1976302 0.77 PDK1 (0.50) HTTMEN1KMT2AL3MBTL1SMN1; SMN2
SCHEMBL1976300 0.77 PDK1 (0.50) HTTMEN1KMT2AL3MBTL1SMN1; SMN2
SCHEMBL30185402 0.75 ALDH1A1 (0.45) HTTMEN1KMT2AL3MBTL1SMN1; SMN2
SCHEMBL28995330 0.75 ALDH1A1 (0.45) HTTMEN1KMT2AL3MBTL1SMN1; SMN2
SCHEMBL13964386 0.74 ALDH1A1 (0.36) SMN1; SMN2ALDH1A1GAALMNACYP3A4
SCHEMBL13268432 0.74 MEN1 (0.42) HTTMEN1KMT2AL3MBTL1SMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8389513-B2 2-amino-5,5-difluoro-5,6-dihydro-4H-[1,3]oxazin-4-yl)-phenyl]-amides HOFFMANN-LA ROCHE INC. (US) 2013-03-05 — — US disclosed
US-8389513-B2 2-amino-5,5-difluoro-5,6-dihydro-4H-[1,3]oxazin-4-yl)-phenyl]-amides HOFFMANN-LA ROCHE INC. (US) 2013-03-05 — — US disclosed
EP-2509965-A1 2-AMINO-5, 5-DIFLUORO-5, 6-DIHYDRO-4H-OXAZINES AS BACE 1 AND/OR BACE 2 INHIBITORS F. Hoffmann-La Roche AG (CH) 2012-10-17 — — EP disclosed
US-20110144097-A1 2-AMINO-5,5-DIFLUORO-5,6-DIHYDRO-4H-[1,3]OXAZIN-4-YL)-PHENYL]-AMIDES F. HOFFMANN-LA ROCHE AG (CH) 2011-06-16 — — US disclosed
WO-2011069934-A1 2-AMINO-5, 5-DIFLUORO-5, 6-DIHYDRO-4H-OXAZINES AS BACE 1 AND/OR BACE 2 INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2011-06-16 — — WO disclosed
WO-2011069934-A1 2-AMINO-5, 5-DIFLUORO-5, 6-DIHYDRO-4H-OXAZINES AS BACE 1 AND/OR BACE 2 INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2011-06-16 — — WO disclosed
US-20110144097-A1 2-AMINO-5,5-DIFLUORO-5,6-DIHYDRO-4H-[1,3]OXAZIN-4-YL)-PHENYL]-AMIDES F. HOFFMANN-LA ROCHE AG (CH) 2011-06-16 — — US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20110144097-A1 2-AMINO-5,5-DIFLUORO-5,6-DIHYDRO-4H-[1,3]OXAZIN-4-YL)-PHENYL]-AMIDES BACE2, BACE1, APP HTT 953/4885MEN1 4450/4885KMT2A 1278/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.