SCHEMBL7048817

SCHEMBL7048817

O=[N+]([O-])c1ccc(N2CCCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1

nearest known ligand 0.85

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
MAPT P10636 5/20 0.85
LMNA P02545 2/20 0.81
SIRT6 Q8N6T7 2/20 0.73
POLB P06746 2/20 0.73
ALDH1A1 P00352 4/20 0.68
ADRB1 P08588 1/20 0.68
GAA P10253 1/20 0.61
AKR1C3 P42330 1/20 0.59
SMN1; SMN2 Q16637 2/20 0.58
MEN1 O00255 1/20 0.58
KMT2A Q03164 1/20 0.58
CTSL P07711 1/20 0.56
CTSB P07858 1/20 0.56

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
SCHEMBL1851861 0.98 MAPT (0.89) MAPTLMNASIRT6POLBALDH1A1
SCHEMBL378458 0.94 MAPT (0.96) MAPTLMNASIRT6POLBALDH1A1
SCHEMBL6151230 0.94 SIRT6 (0.81) MAPTLMNASIRT6POLBALDH1A1
SCHEMBL15271381 0.94 SIRT6 (0.81) MAPTLMNASIRT6POLBALDH1A1
SCHEMBL85552 0.92 MAPT (1.00) MAPTLMNASIRT6POLBALDH1A1
SCHEMBL6607374 0.92 MAPT (1.00) MAPTLMNASIRT6POLBALDH1A1
SCHEMBL223626 0.92 MAPT (1.00) MAPTLMNASIRT6POLBALDH1A1
SCHEMBL3569406 0.90 LMNA (1.00) MAPTLMNASIRT6POLBALDH1A1
SCHEMBL7987707 0.90 MAPT (0.70) MAPTLMNASIRT6POLBALDH1A1
SCHEMBL12952781 0.86 SIRT6 (0.71) MAPTLMNASIRT6POLBALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0966449-B1 1,4-DIAZACYCLOHEPTANE DERIVATIVES AND THEIR USE IN HAIR OXIDATION DYES HENKEL KGAA (DE) 2003-04-16 EP disclosed
US-6165230-A 1,4-diazacycloheptane derivatives and their use in hair oxidation dyes HENKEL KOMMANDITGESELLSCHAFT AUF AKTIEN (DE) 2000-12-26 US disclosed
EP-0966449-A1 NOVEL 1,4-DIAZACYCLOHEPTANE DERIVATIVES AND THEIR USE IN HAIR OXIDATION DYES Henkel Kommanditgesellschaft auf Aktien (DE) 1999-12-29 EP disclosed
WO-1998038175-A1 NOVEL 1,4-DIAZACYCLOHEPTANE DERIVATIVES AND THEIR USE IN HAIR OXIDATION DYES HENKEL KOMMANDITGESELLSCHAFT AUF AKTIEN (DE) 1998-09-03 WO disclosed