Sugi Predict

Sugi Predict / Compounds / SCHEMBL12450826

SCHEMBL12450826

SCHEMBL12450826

[C-]#[N+]COCC[C@@](N)(CC)c1cc([N+](=O)[O-])ccc1F

nearest known ligand 0.38

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 5/20 0.38
▸ GAA P10253 2/20 0.38
▸ HTT P42858 2/20 0.38
▸ THRB P10828 1/20 0.38
▸ L3MBTL1 Q9Y468 1/20 0.38
▸ HIF1A Q16665 1/20 0.35
▸ S1PR4 O95977 1/20 0.34
▸ POLB P06746 4/20 0.33
▸ MAPT P10636 2/20 0.32
▸ KMT2A Q03164 2/20 0.32
▸ LMNA P02545 2/20 0.32
▸ SMN1; SMN2 Q16637 1/20 0.32
▸ CYP19A1 P11511 1/20 0.31
▸ TDP1 Q9NUW8 2/20 0.30
▸ MEN1 O00255 1/20 0.30
▸ RAB9A P51151 1/20 0.30
▸ CYP3A4 P08684 1/20 0.30
▸ PDE7A Q13946 1/20 0.30

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
SCHEMBL12450823 0.88 ALDH1A1 (0.38) ALDH1A1GAAHTTTHRBL3MBTL1
SCHEMBL2592261 0.83 ALDH1A1 (0.38) ALDH1A1GAAHTTTHRBL3MBTL1
SCHEMBL2592263 0.83 ALDH1A1 (0.38) ALDH1A1GAAHTTTHRBL3MBTL1
SCHEMBL12273626 0.83 ALDH1A1 (0.38) ALDH1A1GAAHTTTHRBL3MBTL1
SCHEMBL1978169 0.81 ALDH1A1 (0.49) ALDH1A1GAAHTTTHRBL3MBTL1
SCHEMBL1441301 0.79 ALDH1A1 (0.46) ALDH1A1GAAHTTTHRBL3MBTL1
SCHEMBL1977033 0.79 ALDH1A1 (0.46) ALDH1A1GAAHTTTHRBL3MBTL1
SCHEMBL1440524 0.73 ALDH1A1 (0.48) ALDH1A1GAAHTTTHRBL3MBTL1
SCHEMBL1440527 0.73 ALDH1A1 (0.48) ALDH1A1GAAHTTTHRBL3MBTL1
SCHEMBL1977965 0.73 ALDH1A1 (0.48) ALDH1A1GAAHTTTHRBL3MBTL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8748418-B2 1,4-oxazepines as BACE1 and/or BACE2 inhibitors HOFFMANN-LA ROCHE INC. (US) 2014-06-10 — — US disclosed
US-8673894-B2 2,5,6,7-tetrahydro-[1,4]oxazepin-3-ylamine or 2,3,6,7-tetrahydro-[1,4]oxazepin-5-ylamine compounds HOFFMANN-LA ROCHE INC. (US) 2014-03-18 — — US disclosed
US-20140045820-A1 2,5,6,7-Tetrahydro-[1,4]oxazepin-3-ylamine or 2,3,6,7-tetrahydro-[1,4]oxazepin-5-ylamine compounds HOFFMANN-LA ROCHE INC. (US) 2014-02-13 — — US disclosed
US-20120238548-A1 1,4-OXAZEPINES AS BACE1 AND/OR BACE2 INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2012-09-20 — — US disclosed
US-20110312937-A1 2,5,6,7-TETRAHYDRO-[1,4]OXAZEPIN-3-YLAMINE OR 2,3,6,7-TETRAHYDRO-[1,4]OXAZEPIN-5-YLAMINE COMPOUNDS SIENA BIOTECH S.P.A. (IT) 2011-12-22 — — 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 (3 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-20140045820-A1 2,5,6,7-Tetrahydro-[1,4]oxazepin-3-ylamine or 2,3,6,7-tetrahydro-[1,4]oxazepin-5-ylamine compounds BACE2, BACE1, PSEN2 ALDH1A1 457/4885GAA 43/4885HTT 1542/4885
US-20110312937-A1 2,5,6,7-TETRAHYDRO-[1,4]OXAZEPIN-3-YLAMINE OR 2,3,6,7-TETRAHYDRO-[1,4]OXAZEPIN-5-YLAMINE COMPOUNDS BACE2, BACE1, PSEN2 ALDH1A1 457/4885GAA 43/4885HTT 1542/4885
US-20120238548-A1 1,4-OXAZEPINES AS BACE1 AND/OR BACE2 INHIBITORS BACE2, BACE1, PSEN2 ALDH1A1 485/4885GAA 40/4885HTT 2426/4885

“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.