SCHEMBL5565701

SCHEMBL5565701

Nc1cc(OCC2CC2)c(C(F)(F)F)cc1[N+](=O)[O-]

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.38
HPGD P15428 1/20 0.37
SIGMAR1 Q99720 1/20 0.36
PRKCQ Q04759 1/20 0.36
CYP19A1 P11511 2/20 0.36
MAPT P10636 4/20 0.36
TDP1 Q9NUW8 3/20 0.36
MEN1 O00255 2/20 0.36
POLB P06746 2/20 0.36
KMT2A Q03164 2/20 0.36
CYP3A4 P08684 1/20 0.36
ALOX15 P16050 1/20 0.36
MCL1 Q07820 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
LMNA P02545 1/20 0.35
XDH P47989 1/20 0.35
TRPA1 O75762 1/20 0.35
TRPM8 Q7Z2W7 1/20 0.35
TRPV1 Q8NER1 1/20 0.35
HTR2A P28223 1/20 0.35

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
SCHEMBL23914744 0.83 MAPT (0.40) ALDH1A1SIGMAR1CYP19A1MAPTMEN1
SCHEMBL311901 0.82 MAPT (0.47) ALDH1A1MAPTTDP1MEN1POLB
SCHEMBL23915569 0.82 TRPA1 (0.41) ALDH1A1HPGDMAPTMEN1KMT2A
SCHEMBL312761 0.81 MAPT (0.51) ALDH1A1MAPTTDP1MEN1POLB
SCHEMBL23908848 0.80 MAPT (0.45) ALDH1A1MAPTTDP1MEN1POLB
SCHEMBL11568049 0.79 CYP19A1 (0.47) ALDH1A1HPGDSIGMAR1CYP19A1POLB
SCHEMBL27615900 0.79 HTR2A (0.39) CYP19A1MAPTTDP1POLBHTR2A
SCHEMBL23909023 0.78 MEN1 (0.42) ALDH1A1MAPTMEN1KMT2ACYP3A4
SCHEMBL5562651 0.78 MAPT (0.48) ALDH1A1MAPTTDP1MEN1POLB
SCHEMBL3560313 0.76 MAPT (0.47) ALDH1A1MAPTTDP1MEN1POLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1474416-B1 DIHYDROBENZODIAZEPIN-2-ONE-DERIVATIVES FOR THE TREATMENT OF NEUROLOGICAL DISORDERS HOFFMANN LA ROCHE (CH) 2007-09-26 EP disclosed
EP-1651234-B1 COMBINATION OF MGLUR2 ANTAGONIST AND ACHE INHIBITOR FOR TREATMENT OF ACUTE AND/OR CHRONIC NEUROLOGICAL DISORDERS HOFFMANN LA ROCHE (CH) 2007-09-26 EP disclosed
US-7235547-B2 Pharmaceutical composition comprising an AChE inhibitor and a mGluR2 antagonist HOFFMANN-LA ROCHE INC. (US) 2007-06-26 US disclosed
EP-1651234-A1 COMBINATION OF MGLUR2 ANTAGONIST AND ACHE INHIBITOR FOR TREATMENT OF ACUTE AND/OR CHRONIC NEUROLOGICAL DISORDERS F. HOFFMANN-LA ROCHE AG (CH) 2006-05-03 EP disclosed
US-6949542-B2 Dihydro-benzo[b][1,4]diazepin-2-one derivatives HOFFMAN-LA ROCHE INC. (US) 2005-09-27 US disclosed
US-20050049243-A1 Pharmaceutical composition comprising an AChE inhibitor and a mGluR2 antagonist HOFFMANN-LA ROCHE INC. 2005-03-03 US disclosed
WO-2005014002-A1 COMBINATION OF MGLUR2 ANTAGONIST AND ACHE INHIBITOR FOR TREATMENT OF ACUTE AND/OR CHRONIC NEUROLOGICAL DISORDERS F. HOFFMANN-LA ROCHE AG (CH) 2005-02-17 WO disclosed
EP-1474416-A1 DIHYDROBENZODIAZEPIN-2-ONE-DERIVATIVES FOR THE TREATMENT OF NEUROLOGICAL DISORDERS F. HOFFMANN-LA ROCHE AG (CH) 2004-11-10 EP disclosed
US-20030166639-A1 Dihydro-benzo[b][1,4]diazepin-2-one derivatives F. HOFFMAN-LA ROCHE AG (CH) 2003-09-04 US disclosed
WO-2003066623-A1 DIHYDROBENZODIAZEPIN-2-ONE DERIVATIVES FOR THE TREATMENT OF NEUROLOGICAL DISORDERS F. HOFFMANN-LA ROCHE AG (CH) 2003-08-14 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 (2 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-20050049243-A1 Pharmaceutical composition comprising an AChE inhibitor and a mGluR2 antagonist GRM2, GRIK2, GRIA2 ALDH1A1 2923/4885HPGD 2328/4885SIGMAR1 1071/4885
US-20030166639-A1 Dihydro-benzo[b][1,4]diazepin-2-one derivatives CYP1B1, GRIN2B, CYP4B1 ALDH1A1 314/4885HPGD 237/4885SIGMAR1 322/4885

“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.