SCHEMBL3095395

SCHEMBL3095395

Nc1cc(N2CCOCC2)c([N+](=O)[O-])cc1[N+](=O)[O-]

nearest known ligand 0.78

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 16/20 0.78
ALDH1A1 P00352 8/20 0.59
CYP3A4 P08684 2/20 0.59
CYP1A2 P05177 1/20 0.59
CYP2D6 P10635 1/20 0.59
CYP2C9 P11712 1/20 0.59
CYP2C19 P33261 1/20 0.59
LMNA P02545 3/20 0.56
MEN1 O00255 2/20 0.56
KMT2A Q03164 2/20 0.56
NPSR1 Q6W5P4 2/20 0.56
SMN1; SMN2 Q16637 1/20 0.56
TDP1 Q9NUW8 2/20 0.55
L3MBTL1 Q9Y468 2/20 0.55
MAPK1 P28482 1/20 0.55
GAA P10253 1/20 0.54
HTT P42858 1/20 0.54
KDM4E B2RXH2 1/20 0.53
CTSB P07858 1/20 0.52
BLM P54132 1/20 0.51

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
SCHEMBL29164351 0.88 MAPT (0.75) MAPTALDH1A1CYP3A4CYP1A2CYP2D6
SCHEMBL19136000 0.88 MAPT (0.63) MAPTALDH1A1CYP3A4CYP1A2CYP2D6
SCHEMBL21001151 0.88 MAPT (0.71) MAPTALDH1A1CYP3A4CYP1A2CYP2D6
SCHEMBL3936400 0.88 MAPT (0.71) MAPTALDH1A1CYP3A4CYP1A2CYP2D6
SCHEMBL10520009 0.88 MAPT (0.63) MAPTALDH1A1CYP3A4CYP1A2CYP2D6
SCHEMBL1192644 0.88 MAPT (1.00) MAPTALDH1A1CYP3A4CYP1A2CYP2D6
SCHEMBL23122983 0.85 MAPT (0.67) MAPTALDH1A1CYP3A4CYP1A2CYP2D6
SCHEMBL17680438 0.85 MAPT (0.59) MAPTALDH1A1CYP3A4CYP1A2CYP2D6
SCHEMBL3922630 0.83 MAPT (0.70) MAPTALDH1A1CYP3A4CYP1A2CYP2D6
SCHEMBL3097079 0.83 ALDH1A1 (0.77) MAPTALDH1A1CYP3A4CYP1A2CYP2D6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2154966-B1 BENZIMIDAZOLES AND PHARMACEUTICAL COMPOSITIONS THEREOF UNIV NEW YORK STATE RES FOUND (US) 2013-08-21 EP disclosed
EP-2154966-B1 BENZIMIDAZOLES AND PHARMACEUTICAL COMPOSITIONS THEREOF UNIV NEW YORK STATE RES FOUND (US) 2013-08-21 EP disclosed
US-8232410-B2 Benzimidazoles and pharmaceutical compositions thereof THE RESEARCH FOUNDATION OF STATE UNIVERSITY OF NEW YORK (US) 2012-07-31 US disclosed
US-8232410-B2 Benzimidazoles and pharmaceutical compositions thereof THE RESEARCH FOUNDATION OF STATE UNIVERSITY OF NEW YORK (US) 2012-07-31 US disclosed
US-8232410-B2 Benzimidazoles and pharmaceutical compositions thereof THE RESEARCH FOUNDATION OF STATE UNIVERSITY OF NEW YORK (US) 2012-07-31 US disclosed
US-20100256203-A1 BENZIMIDAZOLES AND PHARMACEUTICAL COMPOSITIONS THEREOF THE RESEARCH FOUNDATION OF STATE UNIVERSITY OF NEW YORK 2010-10-07 US disclosed
US-20100256203-A1 BENZIMIDAZOLES AND PHARMACEUTICAL COMPOSITIONS THEREOF THE RESEARCH FOUNDATION OF STATE UNIVERSITY OF NEW YORK 2010-10-07 US disclosed
US-20100256203-A1 BENZIMIDAZOLES AND PHARMACEUTICAL COMPOSITIONS THEREOF THE RESEARCH FOUNDATION OF STATE UNIVERSITY OF NEW YORK 2010-10-07 US disclosed
CN-101677553-A benzimidazoles and pharmaceutical compositions thereof UNIV NEW YORK STATE RES FOUND 2010-03-24 CN disclosed
EP-2154966-A1 BENZIMIDAZOLES AND PHARMACEUTICAL COMPOSITIONS THEREOF The Research Foundation Of State University Of New York (US) 2010-02-24 EP disclosed
WO-2008130669-A1 BENZIMIDAZOLES AND PHARMACEUTICAL COMPOSITIONS THEREOF THE RESEARCH FOUNDATION OF STATE UNIVERSITY OF NEW YORK (US) 2008-10-30 WO disclosed
WO-2008130669-A1 BENZIMIDAZOLES AND PHARMACEUTICAL COMPOSITIONS THEREOF THE RESEARCH FOUNDATION OF STATE UNIVERSITY OF NEW YORK (US) 2008-10-30 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-20100256203-A1 BENZIMIDAZOLES AND PHARMACEUTICAL COMPOSITIONS THEREOF TBCD, TBC1D5, CFTR MAPT 3796/4885ALDH1A1 405/4885CYP3A4 823/4885

“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.