Sugi Predict

Sugi Predict / Compounds / SCHEMBL1661497

SCHEMBL1661497

SCHEMBL1661497

CCn1nc(-c2cccc(C#N)c2)cc1Oc1ccc(F)cc1[N+](=O)[O-]

nearest known ligand 0.42

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ MEN1 O00255 1/20 0.42
▸ KMT2A Q03164 1/20 0.42
▸ ALDH1A1 P00352 2/20 0.36
▸ MAPT P10636 2/20 0.36
▸ GAA P10253 1/20 0.36
▸ SCN9A Q15858 1/20 0.36
▸ HSPB1 P04792 3/20 0.36
▸ GABRG2 P18507 2/20 0.36
▸ GABRB3 P28472 2/20 0.36
▸ GABRA5 P31644 2/20 0.36
▸ GABRA3 P34903 2/20 0.36
▸ LRRK2 Q5S007 1/20 0.35
▸ RIPK3 Q9Y572 1/20 0.34
▸ KCNK3 O14649 1/20 0.34
▸ L3MBTL1 Q9Y468 1/20 0.34
▸ EIF4E P06730 1/20 0.34
▸ MET P08581 1/20 0.34
▸ NQO2 P16083 1/20 0.34

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
SCHEMBL1658685 0.84 MEN1 (0.43) MEN1KMT2AALDH1A1MAPTSCN9A
SCHEMBL1659906 0.84 GABRG2 (0.39) ALDH1A1SCN9AGABRG2GABRB3GABRA5
SCHEMBL1660602 0.80 GABRG2 (0.42) SCN9AGABRG2GABRB3GABRA5GABRA3
SCHEMBL1660606 0.72 MET (0.39) ALDH1A1MAPTGABRG2GABRB3GABRA5
SCHEMBL1661561 0.72 PTGDR2 (0.40) SCN9AL3MBTL1MET
SCHEMBL1658584 0.71 CTSS (0.38) ALDH1A1GABRG2GABRB3GABRA5GABRA3
SCHEMBL1659865 0.69 CYP1A2 (0.38) ALDH1A1GABRG2GABRB3GABRA5GABRA3
SCHEMBL5395093 0.68 GABRG2 (0.42) GABRG2GABRB3GABRA5GABRA3MET
SCHEMBL1661737 0.67 SCN9A (0.39) SCN9AGABRG2GABRB3GABRA5GABRA3
SCHEMBL14152865 0.66 F11 (0.47) GABRG2GABRB3GABRA5GABRA3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8871796-B2 Diaryl ether derivatives as notch sparing gamma secretase inhibitors MERCK SHARP & DOHME CORP. (US) 2014-10-28 — — US disclosed
US-8871796-B2 Diaryl ether derivatives as notch sparing gamma secretase inhibitors MERCK SHARP & DOHME CORP. (US) 2014-10-28 — — US disclosed
US-20130053386-A1 DIARYL ETHER DERIVATIVES AS NOTCH SPARING GAMMA SECRETASE INHIBITORS MERCK SHARP & DOHME LLC 2013-02-28 — — US disclosed
US-20130053386-A1 DIARYL ETHER DERIVATIVES AS NOTCH SPARING GAMMA SECRETASE INHIBITORS MERCK SHARP & DOHME LLC 2013-02-28 — — US disclosed
EP-2488031-A1 DIARYL ETHER DERIVATIVES AS NOTCH SPARING GAMMA SECRETASE INHIBITORS Merck Sharp & Dohme Corp. (US) 2012-08-22 — — EP disclosed
WO-2011046774-A1 DIARYL ETHER DERIVATIVES AS NOTCH SPARING GAMMA SECRETASE INHIBITORS MERCK SHARP & DOHME CORP. (US) 2011-04-21 — — WO 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-20130053386-A1 DIARYL ETHER DERIVATIVES AS NOTCH SPARING GAMMA SECRETASE INHIBITORS BACE1, BACE2, GSAP MEN1 2290/4885KMT2A 1364/4885ALDH1A1 2490/4885

“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.