SCHEMBL28297801

SCHEMBL28297801

O=[N+]([O-])c1ccc([N+](=O)[O-])c(CCc2ccccc2)c1

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 3/20 0.55
ALDH1A1 P00352 3/20 0.55
CYP2C19 P33261 2/20 0.55
CYP3A4 P08684 1/20 0.55
CYP2D6 P10635 1/20 0.55
CYP2C9 P11712 1/20 0.55
MAPK1 P28482 1/20 0.55
HIF1A Q16665 1/20 0.55
HSP90AA1 P07900 1/20 0.51
TLR9 Q9NR96 1/20 0.51
POLB P06746 1/20 0.49
CYP19A1 P11511 5/20 0.48
CYP11B1 P15538 4/20 0.48
CYP11B2 P19099 4/20 0.48
TAAR1 Q96RJ0 1/20 0.47
MAPT P10636 1/20 0.47
CCNC P24863 1/20 0.46
CDK8 P49336 1/20 0.46
GPR35 Q9HC97 1/20 0.46
PKM P14618 1/20 0.46

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
SCHEMBL28021054 0.89 CYP1A2 (0.59) CYP1A2ALDH1A1CYP2C19CYP3A4CYP2D6
SCHEMBL1275610 0.85 CYP1A2 (0.56) CYP1A2ALDH1A1CYP2C19CYP3A4CYP2D6
Methoxymethane SCHEMBL27502169 0.83 CYP1A2 (0.54) CYP1A2ALDH1A1CYP2C19CYP3A4CYP2D6
SCHEMBL7191430 0.83 ALDH1A1 (0.64) ALDH1A1MAPTSIGMAR1
SCHEMBL8409393 0.83 ITGA4 (0.53) ALDH1A1MAPK1POLBMAPTGPR35
SCHEMBL8666061 0.82 CYP1A2 (0.46) CYP1A2ALDH1A1CYP2C19CYP3A4CYP2D6
SCHEMBL11104408 0.81 ALDH1A1 (0.55) CYP1A2ALDH1A1CYP2C19PTPN1SIGMAR1
SCHEMBL27583120 0.80 ALDH1A1 (0.65) CYP1A2ALDH1A1CYP2C19TLR9TAAR1
SCHEMBL8405920 0.80 GPR35 (0.50) CYP1A2ALDH1A1CYP2C19CYP3A4CYP2D6
SCHEMBL27675226 0.79 CYP1A2 (0.56) CYP1A2ALDH1A1CYP2C19CYP3A4CYP2D6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-110462734-A PHOTOPOLYMER COMPOSITION LG CHEMICAL LTD 2019-11-15 CN disclosed
CN-110461935-A PHOTOPOLYMER COMPOSITION LG CHEMICAL LTD 2019-11-15 CN disclosed
CN-109790235-A PHOTOPOLYMER COMPOSITION 株式会社LG化学 2019-05-21 CN disclosed