SCHEMBL3097079

SCHEMBL3097079

Nc1cc(N2CCCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-]

nearest known ligand 0.77

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 12/20 0.77
MAPT P10636 10/20 0.77
LMNA P02545 5/20 0.77
MEN1 O00255 1/20 0.77
KMT2A Q03164 1/20 0.77
HTT P42858 1/20 0.60
GAA P10253 3/20 0.59
MAPK1 P28482 3/20 0.58
L3MBTL1 Q9Y468 3/20 0.57
CYP1A2 P05177 2/20 0.57
CYP2C19 P33261 2/20 0.57
SMN1; SMN2 Q16637 2/20 0.56
PKM P14618 1/20 0.56
POLB P06746 1/20 0.55
CYP3A4 P08684 1/20 0.55
CYP2D6 P10635 1/20 0.55
CYP2C9 P11712 1/20 0.55

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
SCHEMBL14046888 0.93 ALDH1A1 (0.77) ALDH1A1MAPTLMNAMEN1KMT2A
SCHEMBL8069195 0.87 MAPT (0.69) ALDH1A1MAPTLMNAMEN1KMT2A
SCHEMBL1193137 0.87 MAPT (1.00) ALDH1A1MAPTLMNAMEN1KMT2A
SCHEMBL8069380 0.87 MAPT (0.69) ALDH1A1MAPTLMNAMEN1KMT2A
SCHEMBL1192289 0.85 ALDH1A1 (1.00) ALDH1A1MAPTLMNAMEN1KMT2A
SCHEMBL19136007 0.85 ALDH1A1 (0.67) ALDH1A1MAPTLMNAMEN1KMT2A
SCHEMBL8071105 0.85 MAPT (0.68) ALDH1A1MAPTLMNAMEN1KMT2A
SCHEMBL23850492 0.84 ALDH1A1 (0.89) ALDH1A1MAPTLMNAMEN1KMT2A
SCHEMBL30262536 0.84 ALDH1A1 (0.65) ALDH1A1MAPTLMNAMEN1KMT2A
SCHEMBL3095395 0.83 MAPT (0.78) ALDH1A1MAPTLMNAMEN1KMT2A

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 11 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

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 ALDH1A1 405/4885MAPT 3796/4885LMNA 1201/4885

“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.