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Sugi Predict / Compounds / SCHEMBL6661449

SCHEMBL6661449

SCHEMBL6661449

CN(C)C(ON1C(=O)CCC1=O)=[N+](C)C.CN(C)C(ON1C(=O)CCC1=O)=[N+](C)C.CN(C)C(ON1C(=O)CCC1=O)=[N+](C)C.CN(C)C(ON1C(=O)CCC1=O)=[N+](C)C.CN(C)C(ON1C(=O)CCC1=O)=[N+](C)C.CN(C)C(ON1C(=O)CCC1=O)=[N+](C)C.CN(C)C(ON1C(=O)CCC1=O)=[N+](C)C.CN(C)C(ON1C(=O)CCC1=O)=[N+](C)C.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F

nearest known ligand 0.00

⚠ Novel chemotype — no close known analogue (best Tanimoto < 0.3). Unexplored chemical space relative to ChEMBL.

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
SCHEMBL171608 0.90 — —
SCHEMBL21066160 0.87 — —
SCHEMBL131101 0.87 — —
SCHEMBL21904736 0.86 — —
SCHEMBL27421567 0.67 ALDH1A1 (0.45) —
SCHEMBL7942334 0.66 RAB9A (0.35) —
SCHEMBL15956657 0.66 ALDH1A1 (0.41) —
SCHEMBL29475376 0.66 ALDH1A1 (0.41) —
SCHEMBL29626855 0.66 ALDH1A1 (0.41) —
SCHEMBL19932486 0.66 — —

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0340605-A2 Ruthenium complexes containing a DNA or RNA sequence F. HOFFMANN-LA ROCHE AG (CH) 1989-11-08 — — EP claimed
US-9095612-B2 Halogenated compounds for photodynamic therapy NANOQUANTUM SCIENCES, INC. (US) 2015-08-04 — — US disclosed
US-20140296524-A1 HALOGENATED COMPOUNDS FOR PHOTODYNAMIC THERAPY NANOQUANTUM SCIENCES, INC. (US) 2014-10-02 — — US disclosed
US-8748446-B2 Halogenated compounds for photodynamic therapy NANOQUANTUM SCIENCES, INC. (US) 2014-06-10 — — US disclosed
US-20130231604-A1 HALOGENATED COMPOUNDS FOR PHOTODYNAMIC THERAPY NANOQUANTUM SCIENCES, INC. (US) 2013-09-05 — — US disclosed
EP-1445260-A1 Method of immobilising of chemical compounds to solid phases Jerini AG (DE) 2004-08-11 — — EP disclosed
US-6440956-B1 Bicyclic polyaminoacid metal complexes, their process of preparation and their application in medical imaging GUERBET (FR) 2002-08-27 — — US disclosed