SCHEMBL8636645

SCHEMBL8636645

O=C1c2cc([N+](=O)[O-])ccc2OCN1CCCCCO[N+](=O)[O-]

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CHRM2 P08172 1/20 0.38
HTR1A P08908 1/20 0.38
ADRA2A P08913 1/20 0.38
DRD1 P21728 1/20 0.38
PTGS1 P23219 1/20 0.38
SLC6A4 P31645 1/20 0.38
DRD3 P35462 1/20 0.38
HRH3 Q9Y5N1 1/20 0.37
CASP1 P29466 1/20 0.36
CASP3 P42574 1/20 0.36
CASP4 P49662 1/20 0.36
CASP7 P55210 1/20 0.36
CASP9 P55211 1/20 0.36
CASP6 P55212 1/20 0.36
HDAC1 Q13547 1/20 0.35
HDAC2 Q92769 1/20 0.35
ALDH1A1 P00352 1/20 0.34
ACHE P22303 1/20 0.34
PKM P14618 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34

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
SCHEMBL8635639 0.91 CASP1 (0.39) CHRM2HTR1AADRA2ADRD1PTGS1
SCHEMBL9165703 0.84 PTGS2 (0.35) ACHE
SCHEMBL8641204 0.82 ACHE (0.38) CASP1CASP3CASP4CASP7CASP9
SCHEMBL7255341 0.80 CASP1 (0.41) CHRM2HTR1AADRA2ADRD1PTGS1
SCHEMBL9173014 0.77 MAOB (0.35)
SCHEMBL8637170 0.77 MAPT (0.35) ALDH1A1
SCHEMBL6436979 0.77 ALDH1A1 (0.36) ALDH1A1ACHESMN1; SMN2LMNAHPGD
SCHEMBL8635721 0.77 HPGD (0.39) ALDH1A1SMN1; SMN2HPGD
SCHEMBL8796650 0.75 MAPT (0.42) PTGS1HRH3ALDH1A1PKMSMN1; SMN2
SCHEMBL8576523 0.75 ALDH1A1 (0.50) CHRM2HTR1AADRA2ADRD1PTGS1

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
US-5480882-A Benzoxazinone and benzothiazinone derivatives having cardiovascular activity ITALFARMACO S.P.A. (IT) 1996-01-02 US claimed
EP-0566018-B1 Benzoxazinone and benzothiazinone derivatives endowed with cardiovascular activity ITALFARMACO SPA (IT) 1998-08-05 EP disclosed
US-5480882-A Benzoxazinone and benzothiazinone derivatives having cardiovascular activity ITALFARMACO S.P.A. (IT) 1996-01-02 US disclosed
EP-0566018-A2 Benzoxazinone and benzothiazinone derivatives endowed with cardiovascular activity ITALFARMACO S.p.A. (IT) 1993-10-20 EP disclosed